2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene

C9H8ClNO3 — CID 65022390

IUPAC2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
SMILESCOc1ccc(/C=C/[N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClNO3/c1-14-9-3-2-7(6-8(9)10)4-5-11(12)13/h2-6H,1H3/b5-4+
InChIKeyXAEBQJANFSJNOD-SNAWJCMRSA-N
MW213.62 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene

2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene (PubChem CID 65022390) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
PubChem CID65022390
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
SMILESCOc1ccc(/C=C/[N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClNO3/c1-14-9-3-2-7(6-8(9)10)4-5-11(12)13/h2-6H,1H3/b5-4+
InChIKeyXAEBQJANFSJNOD-SNAWJCMRSA-N
XLogP2.60
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.60
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

1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
2-[2-chloro-4-(2-nitroethenyl)phenoxy]acetamide
CID 3597054
1-[(2,4-dichlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroethenyl]benzene
CID 23774722
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038
2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
CID 66807417
4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
CID 90916351
1-[(4-bromophenyl)methoxy]-2-chloro-4-[(E)-2-nitroethenyl]benzene
CID 1260892
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene (CID 65022390) is 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene is COc1ccc(/C=C/[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene?
The InChIKey is XAEBQJANFSJNOD-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-14-9-3-2-7(6-8(9)10)4-5-11(12)13/h2-6H,1H3/b5-4+.
What are the key properties of 2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene?
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene has a molecular weight of 213.62 g/mol, XLogP of 2.60, 3 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-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 65022390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).