2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one

C14H15NO4 — CID 139382363

IUPAC2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one
SMILESCC1=C(OCc2ccccc2[N+](=O)[O-])CCCC1=O
InChIInChI=1S/C14H15NO4/c1-10-13(16)7-4-8-14(10)19-9-11-5-2-3-6-12(11)15(17)18/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVKIBOAPILJKPKC-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.14
Rot. Bonds4

About 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one

2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one (PubChem CID 139382363) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one
PubChem CID139382363
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one
SMILESCC1=C(OCc2ccccc2[N+](=O)[O-])CCCC1=O
InChIInChI=1S/C14H15NO4/c1-10-13(16)7-4-8-14(10)19-9-11-5-2-3-6-12(11)15(17)18/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVKIBOAPILJKPKC-UHFFFAOYSA-N
XLogP3.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.14
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

1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210
1-chloro-4,5-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 118967411
(2-nitrophenyl)methyl sulfite
CID 89385987
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
N-methyl-4-[(2-nitrophenyl)methoxy]aniline
CID 61027197
5-(bromomethyl)-1,3-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 10784024
(2-nitrophenyl)methoxymethanamine
CID 175012109
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one?
The IUPAC name of 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one (CID 139382363) is 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one is CC1=C(OCc2ccccc2[N+](=O)[O-])CCCC1=O.
What is the InChIKey of 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one?
The InChIKey is VKIBOAPILJKPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-10-13(16)7-4-8-14(10)19-9-11-5-2-3-6-12(11)15(17)18/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one?
2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one has a molecular weight of 261.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-nitrophenyl)methoxy]cyclohex-2-en-1-one is sourced from PubChem (CID 139382363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).