4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid

C11H10ClN3O6 — CID 43216991

IUPAC4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10ClN3O6/c12-5-1-2-8(15(20)21)6(3-5)10(17)14-7(11(18)19)4-9(13)16/h1-3,7H,4H2,(H2,13,16)(H,14,17)(H,18,19)
InChIKeyNELSPISTPOZLQB-UHFFFAOYSA-N
MW315.67 g/mol
LogP0.31
Rot. Bonds6

About 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid

4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 43216991) has the molecular formula C11H10ClN3O6 and a molecular weight of 315.67 g/mol. Its IUPAC name is 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
PubChem CID43216991
Molecular FormulaC11H10ClN3O6
Molecular Weight315.67 g/mol
Exact Mass315.03
IUPAC Name4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10ClN3O6/c12-5-1-2-8(15(20)21)6(3-5)10(17)14-7(11(18)19)4-9(13)16/h1-3,7H,4H2,(H2,13,16)(H,14,17)(H,18,19)
InChIKeyNELSPISTPOZLQB-UHFFFAOYSA-N
XLogP0.31
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.67
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid (CID 43216991) is 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is NELSPISTPOZLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O6/c12-5-1-2-8(15(20)21)6(3-5)10(17)14-7(11(18)19)4-9(13)16/h1-3,7H,4H2,(H2,13,16)(H,14,17)(H,18,19).
What are the key properties of 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 315.67 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43216991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).