2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid

C11H12ClN3O5 — CID 62637582

IUPAC2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClN3O5/c1-6(10(16)17)14(2)11(18)13-9-5-7(15(19)20)3-4-8(9)12/h3-6H,1-2H3,(H,13,18)(H,16,17)
InChIKeyUUZSEBPCEBEBJQ-UHFFFAOYSA-N
MW301.69 g/mol
LogP2.18
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid

2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 62637582) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID62637582
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Name2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClN3O5/c1-6(10(16)17)14(2)11(18)13-9-5-7(15(19)20)3-4-8(9)12/h3-6H,1-2H3,(H,13,18)(H,16,17)
InChIKeyUUZSEBPCEBEBJQ-UHFFFAOYSA-N
XLogP2.18
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 41093919
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid (CID 62637582) is 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is UUZSEBPCEBEBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c1-6(10(16)17)14(2)11(18)13-9-5-7(15(19)20)3-4-8(9)12/h3-6H,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid?
2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 301.69 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62637582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).