1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene

C14H19NO2 — CID 55111850

IUPAC1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
SMILESCc1cc(C)cc(/C=C(\CC(C)C)[N+](=O)[O-])c1
InChIInChI=1S/C14H19NO2/c1-10(2)5-14(15(16)17)9-13-7-11(3)6-12(4)8-13/h6-10H,5H2,1-4H3/b14-9+
InChIKeyATDNCXVFEJKNNS-NTEUORMPSA-N
MW233.31 g/mol
LogP3.97
Rot. Bonds4

About 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene

1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene (PubChem CID 55111850) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
PubChem CID55111850
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
SMILESCc1cc(C)cc(/C=C(\CC(C)C)[N+](=O)[O-])c1
InChIInChI=1S/C14H19NO2/c1-10(2)5-14(15(16)17)9-13-7-11(3)6-12(4)8-13/h6-10H,5H2,1-4H3/b14-9+
InChIKeyATDNCXVFEJKNNS-NTEUORMPSA-N
XLogP3.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.97
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

1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
2,4-dimethyl-1-(4-methyl-2-nitropent-1-enyl)benzene
CID 76948829
1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996040
1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole
CID 77136050
2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene
CID 76949322
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
2-[(3,5-dimethylphenyl)methylidene]-3-methylbutan-1-ol
CID 79334541
2-ethyl-5-(4-methyl-2-nitropent-1-enyl)furan
CID 76948866
1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
CID 76949363
2-chloro-8-methyl-3-(4-methyl-2-nitropent-1-enyl)quinoline
CID 76996056

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene (CID 55111850) is 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene is Cc1cc(C)cc(/C=C(\CC(C)C)[N+](=O)[O-])c1.
What is the InChIKey of 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene?
The InChIKey is ATDNCXVFEJKNNS-NTEUORMPSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)5-14(15(16)17)9-13-7-11(3)6-12(4)8-13/h6-10H,5H2,1-4H3/b14-9+.
What are the key properties of 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene?
1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene has a molecular weight of 233.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene is sourced from PubChem (CID 55111850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).