4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile

C11H12N4 — CID 176538484

IUPAC4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile
SMILESCC/N=C1\NC=NC2=CC=C(C#N)CC21
InChIInChI=1S/C11H12N4/c1-2-13-11-9-5-8(6-12)3-4-10(9)14-7-15-11/h3-4,7,9H,2,5H2,1H3,(H,13,14,15)
InChIKeyNRPKSPPTYLXAHX-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.39
Rot. Bonds1

About 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile

4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile (PubChem CID 176538484) has the molecular formula C11H12N4 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile
PubChem CID176538484
Molecular FormulaC11H12N4
Molecular Weight200.24 g/mol
Exact Mass200.11
IUPAC Name4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile
SMILESCC/N=C1\NC=NC2=CC=C(C#N)CC21
InChIInChI=1S/C11H12N4/c1-2-13-11-9-5-8(6-12)3-4-10(9)14-7-15-11/h3-4,7,9H,2,5H2,1H3,(H,13,14,15)
InChIKeyNRPKSPPTYLXAHX-UHFFFAOYSA-N
XLogP1.39
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-6-(methyliminomethyl)-1,2,4a,5-tetrahydroquinazolin-4-amine
CID 137315152
N-ethyl-6-methyl-1,2,4a,5-tetrahydroquinazolin-4-amine
CID 137428287
N-ethyl-6-methyl-4a,5-dihydro-3H-quinazolin-4-imine
CID 176538483

Frequently Asked Questions

What is the IUPAC name of 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile?
The IUPAC name of 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile (CID 176538484) is 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile.
What is the SMILES notation for 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile?
The canonical SMILES for 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile is CC/N=C1\NC=NC2=CC=C(C#N)CC21.
What is the InChIKey of 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile?
The InChIKey is NRPKSPPTYLXAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c1-2-13-11-9-5-8(6-12)3-4-10(9)14-7-15-11/h3-4,7,9H,2,5H2,1H3,(H,13,14,15).
What are the key properties of 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile?
4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylimino-4a,5-dihydro-3H-quinazoline-6-carbonitrile is sourced from PubChem (CID 176538484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).