2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile

C10H10BrNO — CID 63215126

IUPAC2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile
SMILESN#CC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C10H10BrNO/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9,13H,4,7H2
InChIKeyKBVGCCGILZJXJN-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.12
Rot. Bonds3

About 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile

2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile (PubChem CID 63215126) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile
PubChem CID63215126
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile
SMILESN#CC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C10H10BrNO/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9,13H,4,7H2
InChIKeyKBVGCCGILZJXJN-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile (CID 63215126) is 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile is N#CC(CO)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile?
The InChIKey is KBVGCCGILZJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9,13H,4,7H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile?
2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile has a molecular weight of 240.10 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 63215126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).