2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile

C10H9N3O — CID 131012085

IUPAC2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile
SMILESN#CCc1nc2cccc(CN)c2o1
InChIInChI=1S/C10H9N3O/c11-5-4-9-13-8-3-1-2-7(6-12)10(8)14-9/h1-3H,4,6,12H2
InChIKeyYSCJSHAFTRSDFG-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.35
Rot. Bonds2

About 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile

2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile (PubChem CID 131012085) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile
PubChem CID131012085
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile
SMILESN#CCc1nc2cccc(CN)c2o1
InChIInChI=1S/C10H9N3O/c11-5-4-9-13-8-3-1-2-7(6-12)10(8)14-9/h1-3H,4,6,12H2
InChIKeyYSCJSHAFTRSDFG-UHFFFAOYSA-N
XLogP1.35
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-ethyl-1,3-benzoxazol-2-yl)methanamine
CID 82229700
2-(2-methoxy-1,3-benzoxazol-7-yl)acetonitrile
CID 131189180
2-(2-acetyl-1,3-benzoxazol-7-yl)acetonitrile
CID 119009609
2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile
CID 130784394
7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
CID 130769397
2-(iodomethyl)-1,3-benzoxazole-7-carbonitrile
CID 68572121
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
(2-benzyl-1,3-benzoxazol-7-yl)methanol
CID 76851596
2-(1,2-benzoxazol-7-yl)acetonitrile
CID 70358580
(7-ethoxy-1,3-benzoxazol-2-yl)methanamine
CID 130980249
7-(chloromethyl)-1,3-benzoxazol-2-amine
CID 119016516
[2-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]methanamine
CID 81317575

Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile?
The IUPAC name of 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile (CID 131012085) is 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile?
The canonical SMILES for 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile is N#CCc1nc2cccc(CN)c2o1.
What is the InChIKey of 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile?
The InChIKey is YSCJSHAFTRSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-5-4-9-13-8-3-1-2-7(6-12)10(8)14-9/h1-3H,4,6,12H2.
What are the key properties of 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile?
2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile is sourced from PubChem (CID 131012085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).