3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile

C12H14BrNO4 — CID 171892691

IUPAC3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(O)C(O)CCBr)c1O
InChIInChI=1S/C12H14BrNO4/c1-18-10-5-7(6-14)4-8(12(10)17)11(16)9(15)2-3-13/h4-5,9,11,15-17H,2-3H2,1H3
InChIKeyIEQRUBSALXSUNC-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.45
Rot. Bonds5

About 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile

3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile (PubChem CID 171892691) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
PubChem CID171892691
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(O)C(O)CCBr)c1O
InChIInChI=1S/C12H14BrNO4/c1-18-10-5-7(6-14)4-8(12(10)17)11(16)9(15)2-3-13/h4-5,9,11,15-17H,2-3H2,1H3
InChIKeyIEQRUBSALXSUNC-UHFFFAOYSA-N
XLogP1.45
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
9H-fluoren-9-ylmethyl N-[3-(5-cyano-2-hydroxy-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834855
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile (CID 171892691) is 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc(C(O)C(O)CCBr)c1O.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is IEQRUBSALXSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-18-10-5-7(6-14)4-8(12(10)17)11(16)9(15)2-3-13/h4-5,9,11,15-17H,2-3H2,1H3.
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile?
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 316.15 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 171892691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).