4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid

C14H18N2O5 — CID 60808258

IUPAC4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(NC2CCC(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-21-11-6-7-12(13(8-11)16(19)20)15-10-4-2-9(3-5-10)14(17)18/h6-10,15H,2-5H2,1H3,(H,17,18)
InChIKeyYSGFTSSDHGLCCX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.66
Rot. Bonds5

About 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid

4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 60808258) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID60808258
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(NC2CCC(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-21-11-6-7-12(13(8-11)16(19)20)15-10-4-2-9(3-5-10)14(17)18/h6-10,15H,2-5H2,1H3,(H,17,18)
InChIKeyYSGFTSSDHGLCCX-UHFFFAOYSA-N
XLogP2.66
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122059889
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
CID 43717852
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459
2-amino-N-(4-methoxy-2-nitrophenyl)cyclopentane-1-carboxamide
CID 64823152
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid (CID 60808258) is 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid is COc1ccc(NC2CCC(C(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is YSGFTSSDHGLCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-11-6-7-12(13(8-11)16(19)20)15-10-4-2-9(3-5-10)14(17)18/h6-10,15H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid?
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).