3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile

C10H10BrNO — CID 130850533

IUPAC3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(CO)c(Br)c1
InChIInChI=1S/C10H10BrNO/c11-10-6-8(2-1-5-12)3-4-9(10)7-13/h3-4,6,13H,1-2,7H2
InChIKeyCJBRGDXRMJBEFK-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.40
Rot. Bonds3

About 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile

3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile (PubChem CID 130850533) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
PubChem CID130850533
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(CO)c(Br)c1
InChIInChI=1S/C10H10BrNO/c11-10-6-8(2-1-5-12)3-4-9(10)7-13/h3-4,6,13H,1-2,7H2
InChIKeyCJBRGDXRMJBEFK-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
3-(3-bromo-4-propan-2-ylphenyl)propanenitrile
CID 84804223
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
3-bromo-4-(hydroxymethyl)phenol
CID 54447662
3-[3,4-bis(2-cyanoethoxymethyl)phenyl]propanenitrile
CID 173055117
2-bromo-4-(2-hydroxyethyl)benzonitrile
CID 67514555
[3-bromo-4-(3-bromopropyl)phenyl]methanol
CID 134625359
2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
CID 131169312
[4-(3-aminopropyl)-3-bromophenyl]methanol
CID 84802538

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile?
The IUPAC name of 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile (CID 130850533) is 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile is N#CCCc1ccc(CO)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile?
The InChIKey is CJBRGDXRMJBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c11-10-6-8(2-1-5-12)3-4-9(10)7-13/h3-4,6,13H,1-2,7H2.
What are the key properties of 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile?
3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile has a molecular weight of 240.10 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile is sourced from PubChem (CID 130850533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).