1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene

C10H11NO2 — CID 23502673

IUPAC1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
SMILESCc1cccc(C)c1/C=C/[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-8-4-3-5-9(2)10(8)6-7-11(12)13/h3-7H,1-2H3/b7-6+
InChIKeyBMWXALXCXAXAPU-VOTSOKGWSA-N
MW177.20 g/mol
LogP2.55
Rot. Bonds2

About 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene

1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene (PubChem CID 23502673) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
PubChem CID23502673
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
SMILESCc1cccc(C)c1/C=C/[N+](=O)[O-]
InChIInChI=1S/C10H11NO2/c1-8-4-3-5-9(2)10(8)6-7-11(12)13/h3-7H,1-2H3/b7-6+
InChIKeyBMWXALXCXAXAPU-VOTSOKGWSA-N
XLogP2.55
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 ≤ 52.55
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-methyl-2-(2-nitroethenyl)-3-phenylbenzene
CID 70052693
2,7-dimethyl-3-[(E)-2-nitroethenyl]-1-benzothiophene
CID 135380422
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
CID 126012858
1,2-bis(2-nitroethenyl)benzene
CID 154283712
2-[(1E,3E,5E)-6-(2,6-dimethylphenyl)hexa-1,3,5-trienyl]-1,3-dimethylbenzene
CID 102315083
2-chloro-8-methyl-3-(2-nitroethenyl)quinoline
CID 53396799
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
CID 126653279
4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
2,6-dimethylbenzaldehyde
CID 159545887
2-methyl-5-(2-nitroethenyl)furan
CID 538006

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene (CID 23502673) is 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene is Cc1cccc(C)c1/C=C/[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene?
The InChIKey is BMWXALXCXAXAPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8-4-3-5-9(2)10(8)6-7-11(12)13/h3-7H,1-2H3/b7-6+.
What are the key properties of 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene?
1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene has a molecular weight of 177.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 23502673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).