(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol

C12H15NO3 — CID 125476407

IUPAC(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol
SMILESCC(C)c1ccc(/C=C(\CO)[N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9,14H,8H2,1-2H3/b12-7+
InChIKeyCQKPCHHUDQQHHS-KPKJPENVSA-N
MW221.26 g/mol
LogP2.42
Rot. Bonds4

About (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol

(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol (PubChem CID 125476407) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol
PubChem CID125476407
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol
SMILESCC(C)c1ccc(/C=C(\CO)[N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9,14H,8H2,1-2H3/b12-7+
InChIKeyCQKPCHHUDQQHHS-KPKJPENVSA-N
XLogP2.42
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol?
The IUPAC name of (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol (CID 125476407) is (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol.
What is the SMILES notation for (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol?
The canonical SMILES for (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol is CC(C)c1ccc(/C=C(\CO)[N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol?
The InChIKey is CQKPCHHUDQQHHS-KPKJPENVSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9,14H,8H2,1-2H3/b12-7+.
What are the key properties of (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol?
(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol has a molecular weight of 221.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol is sourced from PubChem (CID 125476407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).