4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen

C38H42Cl4N8O7 — CID 160502341

IUPAC4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
SMILESNNC(=O)c1ccc(Cl)cc1.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@@H](C)O)c(C)c1Cl.[H][H].[H][H]
InChIInChI=1S/C19H18Cl2N4O3.C12H13ClN2O3.C7H7ClN2O.2H2/c1-10-14(8-9-15(22-3)16(10)21)23-17(11(2)26)19(28)25-24-18(27)12-4-6-13(20)7-5-12;1-6-8(4-5-9(14-3)10(6)13)15-11(7(2)16)12(17)18;8-6-3-1-5(2-4-6)7(11)10-9;;/h4-9,11,17,23,26H,1-2H3,(H,24,27)(H,25,28);4-5,7,11,15-16H,1-2H3,(H,17,18);1-4H,9H2,(H,10,11);2*1H/t11-,17-;7-,11-;;;/m11.../s1
InChIKeyQRYHNAUMNXNVGP-VABQGBQCSA-N
MW864.61 g/mol
LogP7.36
Rot. Bonds10

About 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen

4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen (PubChem CID 160502341) has the molecular formula C38H42Cl4N8O7 and a molecular weight of 864.61 g/mol. Its IUPAC name is 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen.

Molecular Properties

Compound Name4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
PubChem CID160502341
Molecular FormulaC38H42Cl4N8O7
Molecular Weight864.61 g/mol
Exact Mass862.19
IUPAC Name4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
SMILESNNC(=O)c1ccc(Cl)cc1.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@@H](C)O)c(C)c1Cl.[H][H].[H][H]
InChIInChI=1S/C19H18Cl2N4O3.C12H13ClN2O3.C7H7ClN2O.2H2/c1-10-14(8-9-15(22-3)16(10)21)23-17(11(2)26)19(28)25-24-18(27)12-4-6-13(20)7-5-12;1-6-8(4-5-9(14-3)10(6)13)15-11(7(2)16)12(17)18;8-6-3-1-5(2-4-6)7(11)10-9;;/h4-9,11,17,23,26H,1-2H3,(H,24,27)(H,25,28);4-5,7,11,15-16H,1-2H3,(H,17,18);1-4H,9H2,(H,10,11);2*1H/t11-,17-;7-,11-;;;/m11.../s1
InChIKeyQRYHNAUMNXNVGP-VABQGBQCSA-N
XLogP7.36
TPSA223.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.61
LogP ≤ 57.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen with MolForge

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Related Compounds

benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
CID 158212456
azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
CID 59193069
benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
CID 160624800
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
CID 58433733
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
CID 58433514
(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433633
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen?
The IUPAC name of 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen (CID 160502341) is 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen.
What is the SMILES notation for 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen?
The canonical SMILES for 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen is NNC(=O)c1ccc(Cl)cc1.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@@H](C)O)c(C)c1Cl.[H][H].[H][H].
What is the InChIKey of 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen?
The InChIKey is QRYHNAUMNXNVGP-VABQGBQCSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3.C12H13ClN2O3.C7H7ClN2O.2H2/c1-10-14(8-9-15(22-3)16(10)21)23-17(11(2)26)19(28)25-24-18(27)12-4-6-13(20)7-5-12;1-6-8(4-5-9(14-3)10(6)13)15-11(7(2)16)12(17)18;8-6-3-1-5(2-4-6)7(11)10-9;;/h4-9,11,17,23,26H,1-2H3,(H,24,27)(H,25,28);4-5,7,11,15-16H,1-2H3,(H,17,18);1-4H,9H2,(H,10,11);2*1H/t11-,17-;7-,11-;;;/m11.../s1.
What are the key properties of 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen?
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen has a molecular weight of 864.61 g/mol, XLogP of 7.36, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen is sourced from PubChem (CID 160502341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).