3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile

C13H13N5O2 — CID 64585313

IUPAC3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile
SMILESCCN(CCC#N)c1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N5O2/c1-2-17(7-3-6-14)13-11-8-10(18(19)20)4-5-12(11)15-9-16-13/h4-5,8-9H,2-3,7H2,1H3
InChIKeyGWBHAOXSIFOSDO-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.28
Rot. Bonds5

About 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile

3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile (PubChem CID 64585313) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile
PubChem CID64585313
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile
SMILESCCN(CCC#N)c1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N5O2/c1-2-17(7-3-6-14)13-11-8-10(18(19)20)4-5-12(11)15-9-16-13/h4-5,8-9H,2-3,7H2,1H3
InChIKeyGWBHAOXSIFOSDO-UHFFFAOYSA-N
XLogP2.28
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile (CID 64585313) is 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile is CCN(CCC#N)c1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile?
The InChIKey is GWBHAOXSIFOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-2-17(7-3-6-14)13-11-8-10(18(19)20)4-5-12(11)15-9-16-13/h4-5,8-9H,2-3,7H2,1H3.
What are the key properties of 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile?
3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile has a molecular weight of 271.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile is sourced from PubChem (CID 64585313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).