2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid

C11H12ClN3O6 — CID 81086250

IUPAC2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c1-21-5-9(10(16)17)14-11(18)13-8-4-6(15(19)20)2-3-7(8)12/h2-4,9H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyCAHFVCMVIVVPIU-UHFFFAOYSA-N
MW317.69 g/mol
LogP1.47
Rot. Bonds6

About 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid

2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81086250) has the molecular formula C11H12ClN3O6 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81086250
Molecular FormulaC11H12ClN3O6
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c1-21-5-9(10(16)17)14-11(18)13-8-4-6(15(19)20)2-3-7(8)12/h2-4,9H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyCAHFVCMVIVVPIU-UHFFFAOYSA-N
XLogP1.47
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 51.47
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)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108879808
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid
CID 113498327
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81086250) is 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is CAHFVCMVIVVPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O6/c1-21-5-9(10(16)17)14-11(18)13-8-4-6(15(19)20)2-3-7(8)12/h2-4,9H,5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 317.69 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81086250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).