2-imino-1-prop-2-ynylindol-3-one

C11H8N2O — CID 12513757

IUPAC2-imino-1-prop-2-ynylindol-3-one
SMILES[H]/N=C1\C(=O)c2ccccc2N1CC#C
InChIInChI=1S/C11H8N2O/c1-2-7-13-9-6-4-3-5-8(9)10(14)11(13)12/h1,3-6,12H,7H2/b12-11+
InChIKeyJDEBSOAWXYVBMC-VAWYXSNFSA-N
MW184.20 g/mol
LogP1.30
Rot. Bonds1

About 2-imino-1-prop-2-ynylindol-3-one

2-imino-1-prop-2-ynylindol-3-one (PubChem CID 12513757) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-imino-1-prop-2-ynylindol-3-one.

Molecular Properties

Compound Name2-imino-1-prop-2-ynylindol-3-one
PubChem CID12513757
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-imino-1-prop-2-ynylindol-3-one
SMILES[H]/N=C1\C(=O)c2ccccc2N1CC#C
InChIInChI=1S/C11H8N2O/c1-2-7-13-9-6-4-3-5-8(9)10(14)11(13)12/h1,3-6,12H,7H2/b12-11+
InChIKeyJDEBSOAWXYVBMC-VAWYXSNFSA-N
XLogP1.30
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-1-prop-2-ynylindol-3-one?
The IUPAC name of 2-imino-1-prop-2-ynylindol-3-one (CID 12513757) is 2-imino-1-prop-2-ynylindol-3-one.
What is the SMILES notation for 2-imino-1-prop-2-ynylindol-3-one?
The canonical SMILES for 2-imino-1-prop-2-ynylindol-3-one is [H]/N=C1\C(=O)c2ccccc2N1CC#C.
What is the InChIKey of 2-imino-1-prop-2-ynylindol-3-one?
The InChIKey is JDEBSOAWXYVBMC-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H8N2O/c1-2-7-13-9-6-4-3-5-8(9)10(14)11(13)12/h1,3-6,12H,7H2/b12-11+.
What are the key properties of 2-imino-1-prop-2-ynylindol-3-one?
2-imino-1-prop-2-ynylindol-3-one has a molecular weight of 184.20 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-prop-2-ynylindol-3-one is sourced from PubChem (CID 12513757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).