4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide

C14H16N4O3 — CID 115500197

IUPAC4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
SMILESN#Cc1cc(NC2CCC(C(N)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c15-8-10-7-12(5-6-13(10)18(20)21)17-11-3-1-9(2-4-11)14(16)19/h5-7,9,11,17H,1-4H2,(H2,16,19)
InChIKeyGMOOMTYCTWSNID-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.92
Rot. Bonds4

About 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide

4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide (PubChem CID 115500197) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
PubChem CID115500197
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
SMILESN#Cc1cc(NC2CCC(C(N)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c15-8-10-7-12(5-6-13(10)18(20)21)17-11-3-1-9(2-4-11)14(16)19/h5-7,9,11,17H,1-4H2,(H2,16,19)
InChIKeyGMOOMTYCTWSNID-UHFFFAOYSA-N
XLogP1.92
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.92
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

5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
CID 75523744
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
CID 115500441
4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 83103936
4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 115499946
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500258
4-(2-cyano-5-methylanilino)cyclohexane-1-carboxamide
CID 62308995
5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500260
5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
CID 106738094

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide?
The IUPAC name of 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide (CID 115500197) is 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide is N#Cc1cc(NC2CCC(C(N)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide?
The InChIKey is GMOOMTYCTWSNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-8-10-7-12(5-6-13(10)18(20)21)17-11-3-1-9(2-4-11)14(16)19/h5-7,9,11,17H,1-4H2,(H2,16,19).
What are the key properties of 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide?
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide is sourced from PubChem (CID 115500197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).