7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine

C13H9ClN4O3 — CID 70101389

IUPAC7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine
SMILESCN(c1ccco1)c1ncnc2cc(Cl)c([N+](=O)[O-])cc12
InChIInChI=1S/C13H9ClN4O3/c1-17(12-3-2-4-21-12)13-8-5-11(18(19)20)9(14)6-10(8)15-7-16-13/h2-7H,1H3
InChIKeyBTFFQLDOXQJTHS-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.55
Rot. Bonds3

About 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine

7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine (PubChem CID 70101389) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine
PubChem CID70101389
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine
SMILESCN(c1ccco1)c1ncnc2cc(Cl)c([N+](=O)[O-])cc12
InChIInChI=1S/C13H9ClN4O3/c1-17(12-3-2-4-21-12)13-8-5-11(18(19)20)9(14)6-10(8)15-7-16-13/h2-7H,1H3
InChIKeyBTFFQLDOXQJTHS-UHFFFAOYSA-N
XLogP3.55
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.55
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 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine?
The IUPAC name of 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine (CID 70101389) is 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine?
The canonical SMILES for 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine is CN(c1ccco1)c1ncnc2cc(Cl)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine?
The InChIKey is BTFFQLDOXQJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c1-17(12-3-2-4-21-12)13-8-5-11(18(19)20)9(14)6-10(8)15-7-16-13/h2-7H,1H3.
What are the key properties of 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine?
7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine has a molecular weight of 304.69 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(furan-2-yl)-N-methyl-6-nitroquinazolin-4-amine is sourced from PubChem (CID 70101389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).