2-(N-cyclopentyl-4-nitroanilino)acetic acid

C13H16N2O4 — CID 60838150

IUPAC2-(N-cyclopentyl-4-nitroanilino)acetic acid
SMILESO=C(O)CN(c1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C13H16N2O4/c16-13(17)9-14(10-3-1-2-4-10)11-5-7-12(8-6-11)15(18)19/h5-8,10H,1-4,9H2,(H,16,17)
InChIKeyOBRIJHKOGVUASH-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.43
Rot. Bonds5

About 2-(N-cyclopentyl-4-nitroanilino)acetic acid

2-(N-cyclopentyl-4-nitroanilino)acetic acid (PubChem CID 60838150) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(N-cyclopentyl-4-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-cyclopentyl-4-nitroanilino)acetic acid
PubChem CID60838150
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(N-cyclopentyl-4-nitroanilino)acetic acid
SMILESO=C(O)CN(c1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C13H16N2O4/c16-13(17)9-14(10-3-1-2-4-10)11-5-7-12(8-6-11)15(18)19/h5-8,10H,1-4,9H2,(H,16,17)
InChIKeyOBRIJHKOGVUASH-UHFFFAOYSA-N
XLogP2.43
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-[N-cyclopentyl-4-(methylsulfamoyl)anilino]acetic acid
CID 60838327
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
2-(N-cyclopentyl-4-iodo-2-nitroanilino)acetic acid
CID 66065842
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
2-[cyclopentyl(pyridin-3-yl)amino]acetic acid
CID 83822381
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol
CID 141015254

Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclopentyl-4-nitroanilino)acetic acid?
The IUPAC name of 2-(N-cyclopentyl-4-nitroanilino)acetic acid (CID 60838150) is 2-(N-cyclopentyl-4-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-cyclopentyl-4-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-cyclopentyl-4-nitroanilino)acetic acid is O=C(O)CN(c1ccc([N+](=O)[O-])cc1)C1CCCC1.
What is the InChIKey of 2-(N-cyclopentyl-4-nitroanilino)acetic acid?
The InChIKey is OBRIJHKOGVUASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(17)9-14(10-3-1-2-4-10)11-5-7-12(8-6-11)15(18)19/h5-8,10H,1-4,9H2,(H,16,17).
What are the key properties of 2-(N-cyclopentyl-4-nitroanilino)acetic acid?
2-(N-cyclopentyl-4-nitroanilino)acetic acid has a molecular weight of 264.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclopentyl-4-nitroanilino)acetic acid is sourced from PubChem (CID 60838150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).