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

C15H19N3O4 — CID 133365757

IUPAC2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC2CCCCC2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4/c1-9(19)10-6-7-13(14(8-10)18(21)22)17-12-5-3-2-4-11(12)15(16)20/h6-8,11-12,17H,2-5H2,1H3,(H2,16,20)
InChIKeyHKMIZRNVLBIDIJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.25
Rot. Bonds5

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

2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide (PubChem CID 133365757) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
PubChem CID133365757
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(NC2CCCCC2C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4/c1-9(19)10-6-7-13(14(8-10)18(21)22)17-12-5-3-2-4-11(12)15(16)20/h6-8,11-12,17H,2-5H2,1H3,(H2,16,20)
InChIKeyHKMIZRNVLBIDIJ-UHFFFAOYSA-N
XLogP2.25
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.25
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

cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide?
The IUPAC name of 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide (CID 133365757) is 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide is CC(=O)c1ccc(NC2CCCCC2C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide?
The InChIKey is HKMIZRNVLBIDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9(19)10-6-7-13(14(8-10)18(21)22)17-12-5-3-2-4-11(12)15(16)20/h6-8,11-12,17H,2-5H2,1H3,(H2,16,20).
What are the key properties of 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide?
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide has a molecular weight of 305.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide is sourced from PubChem (CID 133365757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).