(3-methyl-1-nitrobut-1-en-2-yl)benzene

C11H13NO2 — CID 67236691

IUPAC(3-methyl-1-nitrobut-1-en-2-yl)benzene
SMILESCC(C)C(=C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyZFTLCQWJPILEGC-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.96
Rot. Bonds3

About (3-methyl-1-nitrobut-1-en-2-yl)benzene

(3-methyl-1-nitrobut-1-en-2-yl)benzene (PubChem CID 67236691) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3-methyl-1-nitrobut-1-en-2-yl)benzene.

Molecular Properties

Compound Name(3-methyl-1-nitrobut-1-en-2-yl)benzene
PubChem CID67236691
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3-methyl-1-nitrobut-1-en-2-yl)benzene
SMILESCC(C)C(=C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyZFTLCQWJPILEGC-UHFFFAOYSA-N
XLogP2.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.96
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

[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
CID 134984524
4-methyl-3-phenylpent-2-enal
CID 86256900
[(Z)-1-methoxy-2-nitroethenyl]benzene
CID 134895060
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
1-methoxy-4-[(E)-2-nitro-1-phenylethenyl]benzene
CID 12634354
1-fluoro-4-[(E)-2-nitro-1-phenylethenyl]benzene
CID 134890505
N-[(E)-2-nitro-1-phenylethenyl]aniline
CID 11579598
(Z)-4-methyl-3-phenylpent-2-enenitrile
CID 23262622
(E)-4-methyl-3-phenylpent-2-enenitrile
CID 13354635
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
2,4-dimethyl-3-(nitromethylidene)pentane
CID 59382813
[(E,2R)-5-methyl-4-phenylhex-3-en-2-yl] acetate
CID 11481678

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-nitrobut-1-en-2-yl)benzene?
The IUPAC name of (3-methyl-1-nitrobut-1-en-2-yl)benzene (CID 67236691) is (3-methyl-1-nitrobut-1-en-2-yl)benzene.
What is the SMILES notation for (3-methyl-1-nitrobut-1-en-2-yl)benzene?
The canonical SMILES for (3-methyl-1-nitrobut-1-en-2-yl)benzene is CC(C)C(=C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3-methyl-1-nitrobut-1-en-2-yl)benzene?
The InChIKey is ZFTLCQWJPILEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of (3-methyl-1-nitrobut-1-en-2-yl)benzene?
(3-methyl-1-nitrobut-1-en-2-yl)benzene has a molecular weight of 191.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-nitrobut-1-en-2-yl)benzene is sourced from PubChem (CID 67236691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).