1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile

C16H20N2O3 — CID 65377247

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-12-5-7-16(11-17,8-6-12)10-13-3-4-15(21-2)14(9-13)18(19)20/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyYIYLJCOIOZUAOG-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.87
Rot. Bonds4

About 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile

1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 65377247) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID65377247
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-12-5-7-16(11-17,8-6-12)10-13-3-4-15(21-2)14(9-13)18(19)20/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyYIYLJCOIOZUAOG-UHFFFAOYSA-N
XLogP3.87
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393367
3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65403077
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377250
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 65393807
1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65394935
N-[(4-methoxy-3-nitrophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881430
N-[(4-methoxy-3-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908275
N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentane-1-carbonitrile
CID 65377847
1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423673

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile (CID 65377247) is 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile is COc1ccc(CC2(C#N)CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is YIYLJCOIOZUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-5-7-16(11-17,8-6-12)10-13-3-4-15(21-2)14(9-13)18(19)20/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65377247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).