2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene

C15H12ClNO3 — CID 77052850

IUPAC2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
SMILESCOc1ccc(C=C(c2ccccc2)[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H12ClNO3/c1-20-15-8-7-11(9-13(15)16)10-14(17(18)19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKEEPTCATNOSWDO-UHFFFAOYSA-N
MW289.72 g/mol
LogP4.12
Rot. Bonds4

About 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene

2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene (PubChem CID 77052850) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
PubChem CID77052850
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
SMILESCOc1ccc(C=C(c2ccccc2)[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H12ClNO3/c1-20-15-8-7-11(9-13(15)16)10-14(17(18)19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKEEPTCATNOSWDO-UHFFFAOYSA-N
XLogP4.12
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 54.12
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
CID 76948542
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3850577
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151
3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334564
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 12005127
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095
2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
CID 154093782
1-(difluoromethoxy)-2-(2-nitro-2-phenylethenyl)benzene
CID 76948376

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene?
The IUPAC name of 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene (CID 77052850) is 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene.
What is the SMILES notation for 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene?
The canonical SMILES for 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene is COc1ccc(C=C(c2ccccc2)[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene?
The InChIKey is KEEPTCATNOSWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-20-15-8-7-11(9-13(15)16)10-14(17(18)19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene?
2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene has a molecular weight of 289.72 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene is sourced from PubChem (CID 77052850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).