1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene

C11H13NO2 — CID 52944249

IUPAC1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene
SMILESCCc1cccc(/C=C(\C)[N+](=O)[O-])c1
InChIInChI=1S/C11H13NO2/c1-3-10-5-4-6-11(8-10)7-9(2)12(13)14/h4-8H,3H2,1-2H3/b9-7+
InChIKeyXNRJKUVBQPOENP-VQHVLOKHSA-N
MW191.23 g/mol
LogP2.89
Rot. Bonds3

About 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene

1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 52944249) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID52944249
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene
SMILESCCc1cccc(/C=C(\C)[N+](=O)[O-])c1
InChIInChI=1S/C11H13NO2/c1-3-10-5-4-6-11(8-10)7-9(2)12(13)14/h4-8H,3H2,1-2H3/b9-7+
InChIKeyXNRJKUVBQPOENP-VQHVLOKHSA-N
XLogP2.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.89
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

1-Phenyl-2-nitropropene
CID 1549520
Benzene, 1-fluoro-4-(2-nitropropenyl)-
CID 5371949
4-Methyl-beta-methyl-beta-nitrostyrene
CID 684271
[(1E)-2-Nitrobut-1-en-1-yl]benzene
CID 5355004
2-Nitro-1-phenylpropene
CID 12807
1,3-bis[(E)-2-nitroethenyl]benzene
CID 5704945
4-[(1E)-2-nitroprop-1-en-1-yl]benzonitrile
CID 5702401
1-methyl-3-[(E)-2-nitroethenyl]benzene
CID 12623346
(Z)-(2-Nitroprop-1-enyl)benzene
CID 699484
Cinnamonitrile, alpha-nitro-
CID 6434241
1-Fluoro-4-(2-nitro-1-propen-1-yl)benzene
CID 13053
[(1e)-1-Nitroprop-1-En-2-Yl]benzene
CID 10953851

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene (CID 52944249) is 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene is CCc1cccc(/C=C(\C)[N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is XNRJKUVBQPOENP-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-10-5-4-6-11(8-10)7-9(2)12(13)14/h4-8H,3H2,1-2H3/b9-7+.
What are the key properties of 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene?
1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 191.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 52944249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).