2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one

C14H17NO5 — CID 147106444

IUPAC2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
SMILESCOc1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1OC
InChIInChI=1S/C14H17NO5/c1-19-11-7-6-10(9-12(11)20-2)14(15(17)18)8-4-3-5-13(14)16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyBLQQDZPHGXGGDR-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.32
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one

2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one (PubChem CID 147106444) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
PubChem CID147106444
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
SMILESCOc1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1OC
InChIInChI=1S/C14H17NO5/c1-19-11-7-6-10(9-12(11)20-2)14(15(17)18)8-4-3-5-13(14)16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyBLQQDZPHGXGGDR-UHFFFAOYSA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.32
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

(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
CID 139049710
2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one
CID 59599162
1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene
CID 90949214
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
2-amino-2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-amino-2-(3,4-dimethoxyphenyl)-6-hydroxycyclohexan-1-one;4-bromo-1,2-dimethoxybenzene;tert-butyl N-[1-(3,4-dimethoxyphenyl)-2-oxocyclohexyl]carbamate;2-(3,4-dimethoxyphenyl)cyclohexan-1-ol;2-(3,4-dimethoxyphenyl)cyclohexan-1-one;2-(3,4-dimethoxyphenyl)-6-hydroxy-2-methylcyclohexan-1-one;2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
CID 160508033
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393367
N-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 1329491
9a-(3,4-dimethoxyphenyl)-4,5-dimethyl-2,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-3-one
CID 171562780
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one (CID 147106444) is 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one is COc1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
The InChIKey is BLQQDZPHGXGGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-11-7-6-10(9-12(11)20-2)14(15(17)18)8-4-3-5-13(14)16/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one?
2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one has a molecular weight of 279.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one is sourced from PubChem (CID 147106444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).