4-chloro-4-methyl-6-nitro-1H-quinazoline

C9H8ClN3O2 — CID 163433391

IUPAC4-chloro-4-methyl-6-nitro-1H-quinazoline
SMILESCC1(Cl)N=CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H8ClN3O2/c1-9(10)7-4-6(13(14)15)2-3-8(7)11-5-12-9/h2-5H,1H3,(H,11,12)
InChIKeyASKFTSWPNFRFNI-UHFFFAOYSA-N
MW225.64 g/mol
LogP2.46
Rot. Bonds1

About 4-chloro-4-methyl-6-nitro-1H-quinazoline

4-chloro-4-methyl-6-nitro-1H-quinazoline (PubChem CID 163433391) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 4-chloro-4-methyl-6-nitro-1H-quinazoline.

Molecular Properties

Compound Name4-chloro-4-methyl-6-nitro-1H-quinazoline
PubChem CID163433391
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name4-chloro-4-methyl-6-nitro-1H-quinazoline
SMILESCC1(Cl)N=CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H8ClN3O2/c1-9(10)7-4-6(13(14)15)2-3-8(7)11-5-12-9/h2-5H,1H3,(H,11,12)
InChIKeyASKFTSWPNFRFNI-UHFFFAOYSA-N
XLogP2.46
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-chloro-4-methyl-6-nitro-1H-quinazoline?
The IUPAC name of 4-chloro-4-methyl-6-nitro-1H-quinazoline (CID 163433391) is 4-chloro-4-methyl-6-nitro-1H-quinazoline.
What is the SMILES notation for 4-chloro-4-methyl-6-nitro-1H-quinazoline?
The canonical SMILES for 4-chloro-4-methyl-6-nitro-1H-quinazoline is CC1(Cl)N=CNc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-chloro-4-methyl-6-nitro-1H-quinazoline?
The InChIKey is ASKFTSWPNFRFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-9(10)7-4-6(13(14)15)2-3-8(7)11-5-12-9/h2-5H,1H3,(H,11,12).
What are the key properties of 4-chloro-4-methyl-6-nitro-1H-quinazoline?
4-chloro-4-methyl-6-nitro-1H-quinazoline has a molecular weight of 225.64 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-methyl-6-nitro-1H-quinazoline is sourced from PubChem (CID 163433391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).