1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

C12H15NO2 — CID 115347758

IUPAC1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCc1ccccc1/C=C(/C(C)C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-9(2)12(13(14)15)8-11-7-5-4-6-10(11)3/h4-9H,1-3H3/b12-8-
InChIKeyNNOSDPRRBXFEPG-WQLSENKSSA-N
MW205.26 g/mol
LogP3.27
Rot. Bonds3

About 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (PubChem CID 115347758) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
PubChem CID115347758
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCc1ccccc1/C=C(/C(C)C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-9(2)12(13(14)15)8-11-7-5-4-6-10(11)3/h4-9H,1-3H3/b12-8-
InChIKeyNNOSDPRRBXFEPG-WQLSENKSSA-N
XLogP3.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.27
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

4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
CID 113420196
2-methoxy-3-[(E)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 164570619
1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
CID 123708062
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347811
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan
CID 115347684
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 104823182
N-methyl-1-(2-methylphenyl)methanimine oxide
CID 135078631
benzene;ethane;1-methyl-2-(2-methylprop-1-enyl)benzene
CID 144639766
(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol
CID 139397900
(Z)-2-chloro-3-(2-methylphenyl)prop-2-enoic acid
CID 88641659
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (CID 115347758) is 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is Cc1ccccc1/C=C(/C(C)C)[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The InChIKey is NNOSDPRRBXFEPG-WQLSENKSSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)12(13(14)15)8-11-7-5-4-6-10(11)3/h4-9H,1-3H3/b12-8-.
What are the key properties of 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene has a molecular weight of 205.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 115347758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).