4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid

C12H15N3O5 — CID 122058634

IUPAC4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCCCC(=O)O
InChIInChI=1S/C12H15N3O5/c1-13-12(18)9-7-8(15(19)20)4-5-10(9)14-6-2-3-11(16)17/h4-5,7,14H,2-3,6H2,1H3,(H,13,18)(H,16,17)
InChIKeyNHNFQDSTJHYYBC-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.23
Rot. Bonds7

About 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid

4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid (PubChem CID 122058634) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid.

Molecular Properties

Compound Name4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
PubChem CID122058634
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCCCC(=O)O
InChIInChI=1S/C12H15N3O5/c1-13-12(18)9-7-8(15(19)20)4-5-10(9)14-6-2-3-11(16)17/h4-5,7,14H,2-3,6H2,1H3,(H,13,18)(H,16,17)
InChIKeyNHNFQDSTJHYYBC-UHFFFAOYSA-N
XLogP1.23
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide
CID 87020745
4-(2-fluoro-5-nitroanilino)butanoic acid
CID 18073180
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-[2-[(4-fluorobenzoyl)amino]ethylamino]-N-methyl-5-nitrobenzamide
CID 86839616
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 133375805
N-methyl-5-nitro-2-(2-quinolin-8-ylethylamino)benzamide
CID 87020903

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid?
The IUPAC name of 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid (CID 122058634) is 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid.
What is the SMILES notation for 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid?
The canonical SMILES for 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid is CNC(=O)c1cc([N+](=O)[O-])ccc1NCCCC(=O)O.
What is the InChIKey of 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid?
The InChIKey is NHNFQDSTJHYYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-13-12(18)9-7-8(15(19)20)4-5-10(9)14-6-2-3-11(16)17/h4-5,7,14H,2-3,6H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid?
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid is sourced from PubChem (CID 122058634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).