2-amino-5-chloro-6-nitro-6H-quinazolin-4-one

C8H5ClN4O3 — CID 178186219

IUPAC2-amino-5-chloro-6-nitro-6H-quinazolin-4-one
SMILESNC1=NC(=O)C2=C(Cl)C([N+](=O)[O-])C=CC2=N1
InChIInChI=1S/C8H5ClN4O3/c9-6-4(13(15)16)2-1-3-5(6)7(14)12-8(10)11-3/h1-2,4H,(H2,10,12,14)
InChIKeyPBMFHPTVOUDGNR-UHFFFAOYSA-N
MW240.61 g/mol
LogP-0.01
Rot. Bonds1

About 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one

2-amino-5-chloro-6-nitro-6H-quinazolin-4-one (PubChem CID 178186219) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-5-chloro-6-nitro-6H-quinazolin-4-one
PubChem CID178186219
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name2-amino-5-chloro-6-nitro-6H-quinazolin-4-one
SMILESNC1=NC(=O)C2=C(Cl)C([N+](=O)[O-])C=CC2=N1
InChIInChI=1S/C8H5ClN4O3/c9-6-4(13(15)16)2-1-3-5(6)7(14)12-8(10)11-3/h1-2,4H,(H2,10,12,14)
InChIKeyPBMFHPTVOUDGNR-UHFFFAOYSA-N
XLogP-0.01
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

6-nitro-6H-quinazolin-4-one
CID 71303991
6-nitro-2-propyl-6H-quinazolin-4-one
CID 73189658
2-amino-6-nitro-6H-quinazolin-4-one
CID 76845153
2-methyl-6-nitro-6H-quinazolin-4-one
CID 78175589
2,6-diamino-5-chloro-6H-quinazolin-4-one
CID 86163462

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one?
The IUPAC name of 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one (CID 178186219) is 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one.
What is the SMILES notation for 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one?
The canonical SMILES for 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one is NC1=NC(=O)C2=C(Cl)C([N+](=O)[O-])C=CC2=N1.
What is the InChIKey of 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one?
The InChIKey is PBMFHPTVOUDGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c9-6-4(13(15)16)2-1-3-5(6)7(14)12-8(10)11-3/h1-2,4H,(H2,10,12,14).
What are the key properties of 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one?
2-amino-5-chloro-6-nitro-6H-quinazolin-4-one has a molecular weight of 240.61 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-6-nitro-6H-quinazolin-4-one is sourced from PubChem (CID 178186219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).