1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid

C13H16N2O4 — CID 106702474

IUPAC1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16N2O4/c14-11-5-4-9(15(18)19)8-10(11)13(12(16)17)6-2-1-3-7-13/h4-5,8H,1-3,6-7,14H2,(H,16,17)
InChIKeyALSQGBVFVCHDNB-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.46
Rot. Bonds3

About 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid

1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid (PubChem CID 106702474) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
PubChem CID106702474
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16N2O4/c14-11-5-4-9(15(18)19)8-10(11)13(12(16)17)6-2-1-3-7-13/h4-5,8H,1-3,6-7,14H2,(H,16,17)
InChIKeyALSQGBVFVCHDNB-UHFFFAOYSA-N
XLogP2.46
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-5-nitrophenyl)oxane-4-carboxylic acid
CID 106702274
1-(2-amino-5-fluorophenyl)cycloheptane-1-carboxylic acid
CID 106702511
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid
CID 106702526
1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid
CID 150526681
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
CID 140911073
2-(1-methylcyclohexyl)oxy-4-nitroaniline
CID 68584878
2-[1-(aminomethyl)cyclopentyl]-4-nitrophenol
CID 117344881
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
CID 106702527
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid (CID 106702474) is 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid is Nc1ccc([N+](=O)[O-])cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is ALSQGBVFVCHDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-11-5-4-9(15(18)19)8-10(11)13(12(16)17)6-2-1-3-7-13/h4-5,8H,1-3,6-7,14H2,(H,16,17).
What are the key properties of 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid?
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106702474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).