1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile

C15H16N2O4 — CID 65393367

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CCCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-21-13-6-5-11(8-12(13)17(19)20)9-15(10-16)7-3-2-4-14(15)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyKUPDPZKZHYDXTG-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.80
Rot. Bonds4

About 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile

1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 65393367) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID65393367
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CCCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c1-21-13-6-5-11(8-12(13)17(19)20)9-15(10-16)7-3-2-4-14(15)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyKUPDPZKZHYDXTG-UHFFFAOYSA-N
XLogP2.80
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.80
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

1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377247
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 65393807
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
[1-[(4-methoxy-3-nitrophenyl)methylamino]cyclobutyl]methanol
CID 115733413
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933342
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile (CID 65393367) is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile is COc1ccc(CC2(C#N)CCCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is KUPDPZKZHYDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-21-13-6-5-11(8-12(13)17(19)20)9-15(10-16)7-3-2-4-14(15)18/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 288.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 65393367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).