1,3-dichloro-5-(2-nitroprop-1-enyl)benzene

C9H7Cl2NO2 — CID 76913009

IUPAC1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
SMILESCC(=Cc1cc(Cl)cc(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO2/c1-6(12(13)14)2-7-3-8(10)5-9(11)4-7/h2-5H,1H3
InChIKeyNXGFWDSXJCWYHL-UHFFFAOYSA-N
MW232.07 g/mol
LogP3.63
Rot. Bonds2

About 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene

1,3-dichloro-5-(2-nitroprop-1-enyl)benzene (PubChem CID 76913009) has the molecular formula C9H7Cl2NO2 and a molecular weight of 232.07 g/mol. Its IUPAC name is 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
PubChem CID76913009
Molecular FormulaC9H7Cl2NO2
Molecular Weight232.07 g/mol
Exact Mass230.99
IUPAC Name1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
SMILESCC(=Cc1cc(Cl)cc(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO2/c1-6(12(13)14)2-7-3-8(10)5-9(11)4-7/h2-5H,1H3
InChIKeyNXGFWDSXJCWYHL-UHFFFAOYSA-N
XLogP3.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
2-nitroprop-1-enylbenzene
CID 12807
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
1-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
1-fluoro-3-(2-nitroprop-1-enyl)benzene
CID 74315808
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
CID 67342127
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
(2Z)-2-[(3,5-dichlorophenyl)methylidene]-3-oxobutanal
CID 142107316
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene?
The IUPAC name of 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene (CID 76913009) is 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene.
What is the SMILES notation for 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene?
The canonical SMILES for 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene is CC(=Cc1cc(Cl)cc(Cl)c1)[N+](=O)[O-].
What is the InChIKey of 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene?
The InChIKey is NXGFWDSXJCWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2/c1-6(12(13)14)2-7-3-8(10)5-9(11)4-7/h2-5H,1H3.
What are the key properties of 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene?
1,3-dichloro-5-(2-nitroprop-1-enyl)benzene has a molecular weight of 232.07 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2-nitroprop-1-enyl)benzene is sourced from PubChem (CID 76913009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).