4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C19H19ClN4O5 — CID 135679567

IUPAC4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O5/c1-11(2)17(22-18(26)13-4-6-14(20)7-5-13)19(27)23-21-10-12-3-8-16(25)15(9-12)24(28)29/h3-11,17,25H,1-2H3,(H,22,26)(H,23,27)/b21-10+
InChIKeyDCUSARBNKMGGSB-UFFVCSGVSA-N
MW418.84 g/mol
LogP2.86
Rot. Bonds7

About 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 135679567) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID135679567
Molecular FormulaC19H19ClN4O5
Molecular Weight418.84 g/mol
Exact Mass418.10
IUPAC Name4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O5/c1-11(2)17(22-18(26)13-4-6-14(20)7-5-13)19(27)23-21-10-12-3-8-16(25)15(9-12)24(28)29/h3-11,17,25H,1-2H3,(H,22,26)(H,23,27)/b21-10+
InChIKeyDCUSARBNKMGGSB-UFFVCSGVSA-N
XLogP2.86
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3262145
4-chloro-N-[3-methyl-1-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4305118
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4683808
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
4-chloro-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]benzamide
CID 51712109
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 5104522
4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4261925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 135679567) is 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DCUSARBNKMGGSB-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c1-11(2)17(22-18(26)13-4-6-14(20)7-5-13)19(27)23-21-10-12-3-8-16(25)15(9-12)24(28)29/h3-11,17,25H,1-2H3,(H,22,26)(H,23,27)/b21-10+.
What are the key properties of 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 418.84 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 135679567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).