2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid

C14H18N2O5 — CID 64700769

IUPAC2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
SMILESCOc1cc(NC2(CC(=O)O)CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-12-8-10(4-5-11(12)16(19)20)15-14(9-13(17)18)6-2-3-7-14/h4-5,8,15H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyHAWJTSMMPJWVDU-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.80
Rot. Bonds6

About 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid

2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid (PubChem CID 64700769) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
PubChem CID64700769
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
SMILESCOc1cc(NC2(CC(=O)O)CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-12-8-10(4-5-11(12)16(19)20)15-14(9-13(17)18)6-2-3-7-14/h4-5,8,15H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyHAWJTSMMPJWVDU-UHFFFAOYSA-N
XLogP2.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
CID 64700603
[1-(3-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
[1-[4-nitro-3-(trifluoromethyl)anilino]cyclopentyl]methanol
CID 11472201
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119113831
2-[1-(5-chloro-2-methyl-4-nitroanilino)cyclopentyl]acetic acid
CID 115555425

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid?
The IUPAC name of 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid (CID 64700769) is 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid is COc1cc(NC2(CC(=O)O)CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid?
The InChIKey is HAWJTSMMPJWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-12-8-10(4-5-11(12)16(19)20)15-14(9-13(17)18)6-2-3-7-14/h4-5,8,15H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid?
2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid is sourced from PubChem (CID 64700769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).