1-methyl-2-[(E)-2-nitroethenyl]benzene

C9H9NO2 — CID 12623345

IUPAC1-methyl-2-[(E)-2-nitroethenyl]benzene
SMILESCc1ccccc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C9H9NO2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKeyHOATZZMHBCWHOJ-VOTSOKGWSA-N
MW163.18 g/mol
LogP2.24
Rot. Bonds2

About 1-methyl-2-[(E)-2-nitroethenyl]benzene

1-methyl-2-[(E)-2-nitroethenyl]benzene (PubChem CID 12623345) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-nitroethenyl]benzene
PubChem CID12623345
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-methyl-2-[(E)-2-nitroethenyl]benzene
SMILESCc1ccccc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C9H9NO2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKeyHOATZZMHBCWHOJ-VOTSOKGWSA-N
XLogP2.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.24
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-2-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-methyl-2-[(E)-2-nitroethenyl]benzene (CID 12623345) is 1-methyl-2-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-methyl-2-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-methyl-2-[(E)-2-nitroethenyl]benzene is Cc1ccccc1/C=C/[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-[(E)-2-nitroethenyl]benzene?
The InChIKey is HOATZZMHBCWHOJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9NO2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3/b7-6+.
What are the key properties of 1-methyl-2-[(E)-2-nitroethenyl]benzene?
1-methyl-2-[(E)-2-nitroethenyl]benzene has a molecular weight of 163.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 12623345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).