4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile

C14H15N3O3 — CID 79119878

IUPAC4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
SMILESCN(c1ccc(C#N)cc1[N+](=O)[O-])C1CCC(=O)CC1
InChIInChI=1S/C14H15N3O3/c1-16(11-3-5-12(18)6-4-11)13-7-2-10(9-15)8-14(13)17(19)20/h2,7-8,11H,3-6H2,1H3
InChIKeyCFDMRJOLUKFPEE-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.41
Rot. Bonds3

About 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile

4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile (PubChem CID 79119878) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
PubChem CID79119878
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
SMILESCN(c1ccc(C#N)cc1[N+](=O)[O-])C1CCC(=O)CC1
InChIInChI=1S/C14H15N3O3/c1-16(11-3-5-12(18)6-4-11)13-7-2-10(9-15)8-14(13)17(19)20/h2,7-8,11H,3-6H2,1H3
InChIKeyCFDMRJOLUKFPEE-UHFFFAOYSA-N
XLogP2.41
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
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

3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
CID 113444462
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
4-(N-methyl-4-nitroanilino)cyclohexan-1-one
CID 79120446
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
4-[cyclopropyl(methyl)amino]-3-methylbenzonitrile
CID 60928920
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
CID 75508625
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile (CID 79119878) is 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile is CN(c1ccc(C#N)cc1[N+](=O)[O-])C1CCC(=O)CC1.
What is the InChIKey of 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile?
The InChIKey is CFDMRJOLUKFPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-16(11-3-5-12(18)6-4-11)13-7-2-10(9-15)8-14(13)17(19)20/h2,7-8,11H,3-6H2,1H3.
What are the key properties of 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile?
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile has a molecular weight of 273.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 79119878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).