6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one

C14H12N4O3 — CID 112522920

IUPAC6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
SMILESNCc1cc(C(=O)n2c(=O)oc3cc(N)ccc32)ccn1
InChIInChI=1S/C14H12N4O3/c15-7-10-5-8(3-4-17-10)13(19)18-11-2-1-9(16)6-12(11)21-14(18)20/h1-6H,7,15-16H2
InChIKeyDJDNTKYWTSUYJK-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.72
Rot. Bonds2

About 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one

6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one (PubChem CID 112522920) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
PubChem CID112522920
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
SMILESNCc1cc(C(=O)n2c(=O)oc3cc(N)ccc32)ccn1
InChIInChI=1S/C14H12N4O3/c15-7-10-5-8(3-4-17-10)13(19)18-11-2-1-9(16)6-12(11)21-14(18)20/h1-6H,7,15-16H2
InChIKeyDJDNTKYWTSUYJK-UHFFFAOYSA-N
XLogP0.72
TPSA117.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one (CID 112522920) is 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one is NCc1cc(C(=O)n2c(=O)oc3cc(N)ccc32)ccn1.
What is the InChIKey of 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one?
The InChIKey is DJDNTKYWTSUYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-7-10-5-8(3-4-17-10)13(19)18-11-2-1-9(16)6-12(11)21-14(18)20/h1-6H,7,15-16H2.
What are the key properties of 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one?
6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one has a molecular weight of 284.28 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 112522920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).