1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene

C16H19NO3 — CID 10016123

IUPAC1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene
SMILESCOc1ccc(/C=C(\C2=CCCCCC2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO3/c1-20-15-10-8-13(9-11-15)12-16(17(18)19)14-6-4-2-3-5-7-14/h6,8-12H,2-5,7H2,1H3/b16-12+
InChIKeyNUOYCFWJFJMIND-FOWTUZBSSA-N
MW273.33 g/mol
LogP4.20
Rot. Bonds4

About 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene

1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene (PubChem CID 10016123) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene.

Molecular Properties

Compound Name1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene
PubChem CID10016123
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene
SMILESCOc1ccc(/C=C(\C2=CCCCCC2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO3/c1-20-15-10-8-13(9-11-15)12-16(17(18)19)14-6-4-2-3-5-7-14/h6,8-12H,2-5,7H2,1H3/b16-12+
InChIKeyNUOYCFWJFJMIND-FOWTUZBSSA-N
XLogP4.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(Z)-2-(cyclopenten-1-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2421211
1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
CID 10401179
1-(cyclohexen-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62078293
1-[(Z)-1-(cyclopenten-1-yl)-2-phenylethenyl]-4-methoxybenzene
CID 162401411
3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
CID 85439668
cyclohexen-1-yl-(4-methoxy-2-methylphenyl)methanone
CID 103449955
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521
(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid
CID 90282148
1-(2,2-dibromoethenyl)-4-methoxybenzene
CID 10859278
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene?
The IUPAC name of 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene (CID 10016123) is 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene.
What is the SMILES notation for 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene?
The canonical SMILES for 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene is COc1ccc(/C=C(\C2=CCCCCC2)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene?
The InChIKey is NUOYCFWJFJMIND-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-15-10-8-13(9-11-15)12-16(17(18)19)14-6-4-2-3-5-7-14/h6,8-12H,2-5,7H2,1H3/b16-12+.
What are the key properties of 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene?
1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene has a molecular weight of 273.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene is sourced from PubChem (CID 10016123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).