6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one

C9H6ClN3O3S — CID 171984439

IUPAC6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
SMILESCSc1nc2cc([N+](=O)[O-])c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H6ClN3O3S/c1-17-9-11-6-3-7(13(15)16)5(10)2-4(6)8(14)12-9/h2-3H,1H3,(H,11,12,14)
InChIKeyATBAUNVBJRODPQ-UHFFFAOYSA-N
MW271.69 g/mol
LogP2.21
Rot. Bonds2

About 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one

6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one (PubChem CID 171984439) has the molecular formula C9H6ClN3O3S and a molecular weight of 271.69 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
PubChem CID171984439
Molecular FormulaC9H6ClN3O3S
Molecular Weight271.69 g/mol
Exact Mass270.98
IUPAC Name6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
SMILESCSc1nc2cc([N+](=O)[O-])c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H6ClN3O3S/c1-17-9-11-6-3-7(13(15)16)5(10)2-4(6)8(14)12-9/h2-3H,1H3,(H,11,12,14)
InChIKeyATBAUNVBJRODPQ-UHFFFAOYSA-N
XLogP2.21
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 52.21
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

3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
CID 22495791
N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137309139
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590069
4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177
6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
5-chloro-2-methyl-6-nitro-1H-indole
CID 141450137

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one (CID 171984439) is 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one is CSc1nc2cc([N+](=O)[O-])c(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one?
The InChIKey is ATBAUNVBJRODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3S/c1-17-9-11-6-3-7(13(15)16)5(10)2-4(6)8(14)12-9/h2-3H,1H3,(H,11,12,14).
What are the key properties of 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one?
6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one has a molecular weight of 271.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 171984439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).