1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene

C10H11NO2 — CID 684271

IUPAC1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+
InChIKeyJEKFDNFWPBWEKO-VQHVLOKHSA-N
MW177.20 g/mol
LogP2.63
Rot. Bonds2

About 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene

1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 684271) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID684271
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+
InChIKeyJEKFDNFWPBWEKO-VQHVLOKHSA-N
XLogP2.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene (CID 684271) is 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1ccc(C)cc1)[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is JEKFDNFWPBWEKO-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+.
What are the key properties of 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene?
1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 177.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 684271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).