2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride

C10H10ClN3O4 — CID 86675984

IUPAC2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2oc(=O)n(CC(=O)O)c2c1
InChIInChI=1S/C10H9N3O4.ClH/c11-9(12)5-1-2-7-6(3-5)13(4-8(14)15)10(16)17-7;/h1-3H,4H2,(H3,11,12)(H,14,15);1H
InChIKeyUPRXQOBYFDUBAE-UHFFFAOYSA-N
MW271.66 g/mol
LogP0.38
Rot. Bonds3

About 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride

2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride (PubChem CID 86675984) has the molecular formula C10H10ClN3O4 and a molecular weight of 271.66 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride
PubChem CID86675984
Molecular FormulaC10H10ClN3O4
Molecular Weight271.66 g/mol
Exact Mass271.04
IUPAC Name2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2oc(=O)n(CC(=O)O)c2c1
InChIInChI=1S/C10H9N3O4.ClH/c11-9(12)5-1-2-7-6(3-5)13(4-8(14)15)10(16)17-7;/h1-3H,4H2,(H3,11,12)(H,14,15);1H
InChIKeyUPRXQOBYFDUBAE-UHFFFAOYSA-N
XLogP0.38
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride (CID 86675984) is 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc2oc(=O)n(CC(=O)O)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride?
The InChIKey is UPRXQOBYFDUBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4.ClH/c11-9(12)5-1-2-7-6(3-5)13(4-8(14)15)10(16)17-7;/h1-3H,4H2,(H3,11,12)(H,14,15);1H.
What are the key properties of 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride?
2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride has a molecular weight of 271.66 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride is sourced from PubChem (CID 86675984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).