5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride

C16H13ClN4O4 — CID 160894991

IUPAC5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2oc(=O)[nH]c2c1.NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C8H8N2O2.C8H4N2O2.ClH/c2*9-4-5-1-2-7-6(3-5)10-8(11)12-7;/h1-3H,4,9H2,(H,10,11);1-3H,(H,10,11);1H
InChIKeyGHMFTXVDBDAGKH-UHFFFAOYSA-N
MW360.76 g/mol
LogP1.99
Rot. Bonds1

About 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride

5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride (PubChem CID 160894991) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride
PubChem CID160894991
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Name5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2oc(=O)[nH]c2c1.NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C8H8N2O2.C8H4N2O2.ClH/c2*9-4-5-1-2-7-6(3-5)10-8(11)12-7;/h1-3H,4,9H2,(H,10,11);1-3H,(H,10,11);1H
InChIKeyGHMFTXVDBDAGKH-UHFFFAOYSA-N
XLogP1.99
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride?
The IUPAC name of 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride (CID 160894991) is 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride is Cl.N#Cc1ccc2oc(=O)[nH]c2c1.NCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride?
The InChIKey is GHMFTXVDBDAGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.C8H4N2O2.ClH/c2*9-4-5-1-2-7-6(3-5)10-8(11)12-7;/h1-3H,4,9H2,(H,10,11);1-3H,(H,10,11);1H.
What are the key properties of 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride?
5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride has a molecular weight of 360.76 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 160894991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).