[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene

C9H8ClNO — CID 123825295

IUPAC[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene
SMILESO=NC(Cl)/C=C/c1ccccc1
InChIInChI=1S/C9H8ClNO/c10-9(11-12)7-6-8-4-2-1-3-5-8/h1-7,9H/b7-6+
InChIKeyBYPSDNNQYKTPJN-VOTSOKGWSA-N
MW181.62 g/mol
LogP3.03
Rot. Bonds3

About [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene

[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene (PubChem CID 123825295) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene
PubChem CID123825295
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene
SMILESO=NC(Cl)/C=C/c1ccccc1
InChIInChI=1S/C9H8ClNO/c10-9(11-12)7-6-8-4-2-1-3-5-8/h1-7,9H/b7-6+
InChIKeyBYPSDNNQYKTPJN-VOTSOKGWSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(1-bromo-3-phenylprop-2-enyl) nitrite
CID 174705390
triphenyl-[(E)-2-phenylethenyl]phosphanium
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trimethyl(2-phenylethenyl)phosphanium
CID 69015838
3-phenylprop-2-ene-1,1-diol
CID 54432533
2,2-dichloro-N-[1-[(2,2-dichloroacetyl)amino]-3-phenylprop-2-enyl]acetamide
CID 71443805
chloroform;tris(1,5-diphenylpenta-1,4-dien-3-one);palladium
CID 24983555
4-phenyl-2-sulfanylbut-3-en-1-ol
CID 57241408
chloroform;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;bis(palladium)
CID 102565376
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
CID 70569152
CID 70569152
CID 70567885
CID 70567885
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene?
The IUPAC name of [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene (CID 123825295) is [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene?
The canonical SMILES for [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene is O=NC(Cl)/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene?
The InChIKey is BYPSDNNQYKTPJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-9(11-12)7-6-8-4-2-1-3-5-8/h1-7,9H/b7-6+.
What are the key properties of [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene?
[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene has a molecular weight of 181.62 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloro-3-nitrosoprop-1-enyl]benzene is sourced from PubChem (CID 123825295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).