3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one

C15H17NO4 — CID 44557188

IUPAC3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(C(C[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C15H17NO4/c1-20-12-7-8-13(15(17)9-12)14(10-16(18)19)11-5-3-2-4-6-11/h2-6,9,13-14H,7-8,10H2,1H3
InChIKeyAJLQIKLZYHCOKK-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.56
Rot. Bonds5

About 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one

3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one (PubChem CID 44557188) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
PubChem CID44557188
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(C(C[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C15H17NO4/c1-20-12-7-8-13(15(17)9-12)14(10-16(18)19)11-5-3-2-4-6-11/h2-6,9,13-14H,7-8,10H2,1H3
InChIKeyAJLQIKLZYHCOKK-UHFFFAOYSA-N
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.56
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

(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
CID 102027090
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
CID 146163495
7-(2-nitro-1-phenylethyl)azepan-2-one
CID 18800729
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
2-[(2S)-6-methoxy-2-[(1R)-2-nitro-1-phenylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 11696426
3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one
CID 54485383
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one (CID 44557188) is 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one is COC1=CC(=O)C(C(C[N+](=O)[O-])c2ccccc2)CC1.
What is the InChIKey of 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one?
The InChIKey is AJLQIKLZYHCOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-12-7-8-13(15(17)9-12)14(10-16(18)19)11-5-3-2-4-6-11/h2-6,9,13-14H,7-8,10H2,1H3.
What are the key properties of 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one?
3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one has a molecular weight of 275.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 44557188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).