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

C11H11N2O+ — CID 10640289

IUPAC3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine
SMILESC#CCNc1oc2ccccc2[n+]1C
InChIInChI=1S/C11H10N2O/c1-3-8-12-11-13(2)9-6-4-5-7-10(9)14-11/h1,4-7H,8H2,2H3/p+1
InChIKeyNHEKWARUIUQQFH-UHFFFAOYSA-O
MW187.22 g/mol
LogP1.30
Rot. Bonds2

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

3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine (PubChem CID 10640289) has the molecular formula C11H11N2O+ and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine.

Molecular Properties

Compound Name3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine
PubChem CID10640289
Molecular FormulaC11H11N2O+
Molecular Weight187.22 g/mol
Exact Mass187.09
IUPAC Name3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine
SMILESC#CCNc1oc2ccccc2[n+]1C
InChIInChI=1S/C11H10N2O/c1-3-8-12-11-13(2)9-6-4-5-7-10(9)14-11/h1,4-7H,8H2,2H3/p+1
InChIKeyNHEKWARUIUQQFH-UHFFFAOYSA-O
XLogP1.30
TPSA29.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine?
The IUPAC name of 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine (CID 10640289) is 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine.
What is the SMILES notation for 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine?
The canonical SMILES for 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine is C#CCNc1oc2ccccc2[n+]1C.
What is the InChIKey of 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine?
The InChIKey is NHEKWARUIUQQFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N2O/c1-3-8-12-11-13(2)9-6-4-5-7-10(9)14-11/h1,4-7H,8H2,2H3/p+1.
What are the key properties of 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine?
3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine has a molecular weight of 187.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine is sourced from PubChem (CID 10640289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).