4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid

C12H15N3O5 — CID 122073503

IUPAC4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15N3O5/c1-8-4-5-9(15(19)20)7-10(8)14-12(18)13-6-2-3-11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyUBZRUJQMEDTHEZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.89
Rot. Bonds6

About 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid

4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid (PubChem CID 122073503) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
PubChem CID122073503
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15N3O5/c1-8-4-5-9(15(19)20)7-10(8)14-12(18)13-6-2-3-11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyUBZRUJQMEDTHEZ-UHFFFAOYSA-N
XLogP1.89
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122092537
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
CID 111437454
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid (CID 122073503) is 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid?
The InChIKey is UBZRUJQMEDTHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8-4-5-9(15(19)20)7-10(8)14-12(18)13-6-2-3-11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid?
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122073503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).