4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide

C14H17N3O4 — CID 83103936

IUPAC4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O4/c15-14(19)10-2-4-11(5-3-10)16-12-6-1-9(8-18)7-13(12)17(20)21/h1,6-8,10-11,16H,2-5H2,(H2,15,19)
InChIKeyBZTQBFIYUQWUAN-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.86
Rot. Bonds5

About 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide

4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide (PubChem CID 83103936) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
PubChem CID83103936
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O4/c15-14(19)10-2-4-11(5-3-10)16-12-6-1-9(8-18)7-13(12)17(20)21/h1,6-8,10-11,16H,2-5H2,(H2,15,19)
InChIKeyBZTQBFIYUQWUAN-UHFFFAOYSA-N
XLogP1.86
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
CID 78910814
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
4-[(2-nitro-3-pyridinyl)amino]cyclohexane-1-carboxamide
CID 112690479
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide?
The IUPAC name of 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide (CID 83103936) is 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide is NC(=O)C1CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide?
The InChIKey is BZTQBFIYUQWUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-14(19)10-2-4-11(5-3-10)16-12-6-1-9(8-18)7-13(12)17(20)21/h1,6-8,10-11,16H,2-5H2,(H2,15,19).
What are the key properties of 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide?
4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide is sourced from PubChem (CID 83103936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).