(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol

C11H12ClNO3 — CID 103091050

IUPAC(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
SMILESC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C11H12ClNO3/c1-7(8(2)14)5-9-3-4-10(12)11(6-9)13(15)16/h3-6,8,14H,1-2H3/b7-5+
InChIKeyZRUDAMVKJGFXSU-FNORWQNLSA-N
MW241.67 g/mol
LogP3.03
Rot. Bonds3

About (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol

(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol (PubChem CID 103091050) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
PubChem CID103091050
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
SMILESC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C11H12ClNO3/c1-7(8(2)14)5-9-3-4-10(12)11(6-9)13(15)16/h3-6,8,14H,1-2H3/b7-5+
InChIKeyZRUDAMVKJGFXSU-FNORWQNLSA-N
XLogP3.03
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.03
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'}

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Related Compounds

(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339950
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6042728

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol (CID 103091050) is (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol is C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(C)O.
What is the InChIKey of (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol?
The InChIKey is ZRUDAMVKJGFXSU-FNORWQNLSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(8(2)14)5-9-3-4-10(12)11(6-9)13(15)16/h3-6,8,14H,1-2H3/b7-5+.
What are the key properties of (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol?
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol has a molecular weight of 241.67 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol is sourced from PubChem (CID 103091050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).