N-prop-2-ynyl-1,3-benzoxazol-2-amine

C10H8N2O — CID 10583319

IUPACN-prop-2-ynyl-1,3-benzoxazol-2-amine
SMILESC#CCNc1nc2ccccc2o1
InChIInChI=1S/C10H8N2O/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h1,3-6H,7H2,(H,11,12)
InChIKeyWQKUMFCKLGKQJU-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.87
Rot. Bonds2

About N-prop-2-ynyl-1,3-benzoxazol-2-amine

N-prop-2-ynyl-1,3-benzoxazol-2-amine (PubChem CID 10583319) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is N-prop-2-ynyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-prop-2-ynyl-1,3-benzoxazol-2-amine
PubChem CID10583319
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC NameN-prop-2-ynyl-1,3-benzoxazol-2-amine
SMILESC#CCNc1nc2ccccc2o1
InChIInChI=1S/C10H8N2O/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h1,3-6H,7H2,(H,11,12)
InChIKeyWQKUMFCKLGKQJU-UHFFFAOYSA-N
XLogP1.87
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-prop-2-ynyl-1,3-benzoxazol-2-amine (CID 10583319) is N-prop-2-ynyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-prop-2-ynyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-prop-2-ynyl-1,3-benzoxazol-2-amine is C#CCNc1nc2ccccc2o1.
What is the InChIKey of N-prop-2-ynyl-1,3-benzoxazol-2-amine?
The InChIKey is WQKUMFCKLGKQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h1,3-6H,7H2,(H,11,12).
What are the key properties of N-prop-2-ynyl-1,3-benzoxazol-2-amine?
N-prop-2-ynyl-1,3-benzoxazol-2-amine has a molecular weight of 172.19 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10583319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).