2-(aminomethyl)-1,3-benzoxazole-7-carboxamide

C9H9N3O2 — CID 118853991

IUPAC2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
SMILESNCc1nc2cccc(C(N)=O)c2o1
InChIInChI=1S/C9H9N3O2/c10-4-7-12-6-3-1-2-5(9(11)13)8(6)14-7/h1-3H,4,10H2,(H2,11,13)
InChIKeyHBNFEZMVCVMZOC-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.39
Rot. Bonds2

About 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide

2-(aminomethyl)-1,3-benzoxazole-7-carboxamide (PubChem CID 118853991) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
PubChem CID118853991
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
SMILESNCc1nc2cccc(C(N)=O)c2o1
InChIInChI=1S/C9H9N3O2/c10-4-7-12-6-3-1-2-5(9(11)13)8(6)14-7/h1-3H,4,10H2,(H2,11,13)
InChIKeyHBNFEZMVCVMZOC-UHFFFAOYSA-N
XLogP0.39
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-(phenylmethyl)-
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Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
L 697639
CID 60832
2-(2-Benzoxazolyl)phenol
CID 13269
2,5-Dimethylbenzoxazole
CID 21884
2-(2'-Methylphenyl)benzoxazole
CID 154899
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
L 696040
CID 131887
3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide?
The IUPAC name of 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide (CID 118853991) is 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide is NCc1nc2cccc(C(N)=O)c2o1.
What is the InChIKey of 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide?
The InChIKey is HBNFEZMVCVMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-4-7-12-6-3-1-2-5(9(11)13)8(6)14-7/h1-3H,4,10H2,(H2,11,13).
What are the key properties of 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide?
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide has a molecular weight of 191.19 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 118853991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).