2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile

C9H7N3O — CID 118808821

IUPAC2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile
SMILESN#Cc1cccc2oc(CN)nc12
InChIInChI=1S/C9H7N3O/c10-4-6-2-1-3-7-9(6)12-8(5-11)13-7/h1-3H,5,11H2
InChIKeyMMURYBHDLSZYGR-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.16
Rot. Bonds1

About 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile

2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile (PubChem CID 118808821) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile
PubChem CID118808821
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile
SMILESN#Cc1cccc2oc(CN)nc12
InChIInChI=1S/C9H7N3O/c10-4-6-2-1-3-7-9(6)12-8(5-11)13-7/h1-3H,5,11H2
InChIKeyMMURYBHDLSZYGR-UHFFFAOYSA-N
XLogP1.16
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile (CID 118808821) is 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile is N#Cc1cccc2oc(CN)nc12.
What is the InChIKey of 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile?
The InChIKey is MMURYBHDLSZYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-4-6-2-1-3-7-9(6)12-8(5-11)13-7/h1-3H,5,11H2.
What are the key properties of 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile?
2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile has a molecular weight of 173.18 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 118808821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).