4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine

C13H16N6O2 — CID 18326439

IUPAC4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine
SMILESC=CCNc1nc(NN(C)C)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C13H16N6O2/c1-4-7-14-13-15-11-6-5-9(19(20)21)8-10(11)12(16-13)17-18(2)3/h4-6,8H,1,7H2,2-3H3,(H2,14,15,16,17)
InChIKeyMHOBUXUZUVPQKG-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.02
Rot. Bonds6

About 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine

4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine (PubChem CID 18326439) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine.

Molecular Properties

Compound Name4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine
PubChem CID18326439
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine
SMILESC=CCNc1nc(NN(C)C)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C13H16N6O2/c1-4-7-14-13-15-11-6-5-9(19(20)21)8-10(11)12(16-13)17-18(2)3/h4-6,8H,1,7H2,2-3H3,(H2,14,15,16,17)
InChIKeyMHOBUXUZUVPQKG-UHFFFAOYSA-N
XLogP2.02
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine?
The IUPAC name of 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine (CID 18326439) is 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine.
What is the SMILES notation for 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine?
The canonical SMILES for 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine is C=CCNc1nc(NN(C)C)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine?
The InChIKey is MHOBUXUZUVPQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-4-7-14-13-15-11-6-5-9(19(20)21)8-10(11)12(16-13)17-18(2)3/h4-6,8H,1,7H2,2-3H3,(H2,14,15,16,17).
What are the key properties of 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine?
4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine has a molecular weight of 288.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine is sourced from PubChem (CID 18326439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).