2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid

C11H12ClN3O6 — CID 107812033

IUPAC2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)NC(CCO)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c12-7-2-1-6(5-9(7)15(20)21)13-11(19)14-8(3-4-16)10(17)18/h1-2,5,8,16H,3-4H2,(H,17,18)(H2,13,14,19)
InChIKeyIBUZNFFAPASHDZ-UHFFFAOYSA-N
MW317.69 g/mol
LogP1.21
Rot. Bonds6

About 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid

2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107812033) has the molecular formula C11H12ClN3O6 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107812033
Molecular FormulaC11H12ClN3O6
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)NC(CCO)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c12-7-2-1-6(5-9(7)15(20)21)13-11(19)14-8(3-4-16)10(17)18/h1-2,5,8,16H,3-4H2,(H,17,18)(H2,13,14,19)
InChIKeyIBUZNFFAPASHDZ-UHFFFAOYSA-N
XLogP1.21
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 51.21
H-Bond Donors ≤ 54
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

(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452733
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829616
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107812033) is 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)NC(CCO)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is IBUZNFFAPASHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O6/c12-7-2-1-6(5-9(7)15(20)21)13-11(19)14-8(3-4-16)10(17)18/h1-2,5,8,16H,3-4H2,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid?
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 317.69 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107812033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).