4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid

C13H17N3O4 — CID 67655150

IUPAC4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid
SMILESNC1CCC(Nc2cccc([N+](=O)[O-])c2)(C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c14-9-4-6-13(7-5-9,12(17)18)15-10-2-1-3-11(8-10)16(19)20/h1-3,8-9,15H,4-7,14H2,(H,17,18)
InChIKeyRUPSZDQYAIPTCL-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.73
Rot. Bonds4

About 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid

4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 67655150) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID67655150
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid
SMILESNC1CCC(Nc2cccc([N+](=O)[O-])c2)(C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c14-9-4-6-13(7-5-9,12(17)18)15-10-2-1-3-11(8-10)16(19)20/h1-3,8-9,15H,4-7,14H2,(H,17,18)
InChIKeyRUPSZDQYAIPTCL-UHFFFAOYSA-N
XLogP1.73
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.73
H-Bond Donors ≤ 53
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

[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 67655486
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid (CID 67655150) is 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid is NC1CCC(Nc2cccc([N+](=O)[O-])c2)(C(=O)O)CC1.
What is the InChIKey of 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is RUPSZDQYAIPTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-4-6-13(7-5-9,12(17)18)15-10-2-1-3-11(8-10)16(19)20/h1-3,8-9,15H,4-7,14H2,(H,17,18).
What are the key properties of 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid?
4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67655150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).