1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene

C16H21NO3 — CID 10401179

IUPAC1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
SMILESCOc1ccc(CC(C2=CCCCCC2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO3/c1-20-15-10-8-13(9-11-15)12-16(17(18)19)14-6-4-2-3-5-7-14/h6,8-11,16H,2-5,7,12H2,1H3
InChIKeyPTSXPOCYXKFKCH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.77
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene

1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene (PubChem CID 10401179) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
PubChem CID10401179
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
SMILESCOc1ccc(CC(C2=CCCCCC2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO3/c1-20-15-10-8-13(9-11-15)12-16(17(18)19)14-6-4-2-3-5-7-14/h6,8-11,16H,2-5,7,12H2,1H3
InChIKeyPTSXPOCYXKFKCH-UHFFFAOYSA-N
XLogP3.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1E)-cycloocten-1-yl]-2-(4-methoxyphenyl)-N-methylethanamine
CID 106652629
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
[(1E)-cycloocten-1-yl] (2S)-2-amino-3-(4-methoxyphenyl)propanoate
CID 129147913
1-methoxy-4-(2-nitrobutyl)benzene
CID 121217488
1-[(E)-2-(4-methoxyphenyl)-1-nitroethenyl]cycloheptene
CID 10016123
1-(cyclohexen-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62078293
2-(cyclohexen-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 116661110
[1-(cyclohexen-1-yl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 106648692
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
1-(cyclohepten-1-yl)-N-methyl-2-pyridin-4-ylethanamine
CID 106652784
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene?
The IUPAC name of 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene (CID 10401179) is 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene is COc1ccc(CC(C2=CCCCCC2)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene?
The InChIKey is PTSXPOCYXKFKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-15-10-8-13(9-11-15)12-16(17(18)19)14-6-4-2-3-5-7-14/h6,8-11,16H,2-5,7,12H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene?
1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene has a molecular weight of 275.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene is sourced from PubChem (CID 10401179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).