2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

C19H18Cl2N4O6 — CID 55936923

IUPAC2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C19H18Cl2N4O6/c1-9(2)16(22-17(27)12-5-4-11(25(30)31)8-14(12)21)19(29)24-23-18(28)13-7-10(20)3-6-15(13)26/h3-9,16,26H,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t16-/m0/s1
InChIKeyGCOKYVJTVFBHQU-INIZCTEOSA-N
MW469.28 g/mol
LogP2.82
Rot. Bonds6

About 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 55936923) has the molecular formula C19H18Cl2N4O6 and a molecular weight of 469.28 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID55936923
Molecular FormulaC19H18Cl2N4O6
Molecular Weight469.28 g/mol
Exact Mass468.06
IUPAC Name2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C19H18Cl2N4O6/c1-9(2)16(22-17(27)12-5-4-11(25(30)31)8-14(12)21)19(29)24-23-18(28)13-7-10(20)3-6-15(13)26/h3-9,16,26H,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t16-/m0/s1
InChIKeyGCOKYVJTVFBHQU-INIZCTEOSA-N
XLogP2.82
TPSA150.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
CID 166667401
N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55936922
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42908907
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 55936923) is 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NNC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is GCOKYVJTVFBHQU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18Cl2N4O6/c1-9(2)16(22-17(27)12-5-4-11(25(30)31)8-14(12)21)19(29)24-23-18(28)13-7-10(20)3-6-15(13)26/h3-9,16,26H,1-2H3,(H,22,27)(H,23,28)(H,24,29)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 469.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55936923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).