(2-methyl-2-nitrobut-3-enyl)benzene

C11H13NO2 — CID 12780920

IUPAC(2-methyl-2-nitrobut-3-enyl)benzene
SMILESC=CC(C)(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO2/c1-3-11(2,12(13)14)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3
InChIKeySMXXDPJEQQQCHZ-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.45
Rot. Bonds4

About (2-methyl-2-nitrobut-3-enyl)benzene

(2-methyl-2-nitrobut-3-enyl)benzene (PubChem CID 12780920) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2-methyl-2-nitrobut-3-enyl)benzene.

Molecular Properties

Compound Name(2-methyl-2-nitrobut-3-enyl)benzene
PubChem CID12780920
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(2-methyl-2-nitrobut-3-enyl)benzene
SMILESC=CC(C)(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO2/c1-3-11(2,12(13)14)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3
InChIKeySMXXDPJEQQQCHZ-UHFFFAOYSA-N
XLogP2.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2-methyl-2-nitrobut-3-enyl)benzene?
The IUPAC name of (2-methyl-2-nitrobut-3-enyl)benzene (CID 12780920) is (2-methyl-2-nitrobut-3-enyl)benzene.
What is the SMILES notation for (2-methyl-2-nitrobut-3-enyl)benzene?
The canonical SMILES for (2-methyl-2-nitrobut-3-enyl)benzene is C=CC(C)(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2-methyl-2-nitrobut-3-enyl)benzene?
The InChIKey is SMXXDPJEQQQCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-11(2,12(13)14)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3.
What are the key properties of (2-methyl-2-nitrobut-3-enyl)benzene?
(2-methyl-2-nitrobut-3-enyl)benzene has a molecular weight of 191.23 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nitrobut-3-enyl)benzene is sourced from PubChem (CID 12780920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).