4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline

C12H4Br2ClN3O2S — CID 107960357

IUPAC4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(Br)sc3Br)nc(Cl)c2c1
InChIInChI=1S/C12H4Br2ClN3O2S/c13-9-4-7(10(14)21-9)12-16-8-2-1-5(18(19)20)3-6(8)11(15)17-12/h1-4H
InChIKeyRWRVSJDEOPCPNI-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.44
Rot. Bonds2

About 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline

4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline (PubChem CID 107960357) has the molecular formula C12H4Br2ClN3O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline.

Molecular Properties

Compound Name4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline
PubChem CID107960357
Molecular FormulaC12H4Br2ClN3O2S
Molecular Weight449.51 g/mol
Exact Mass446.81
IUPAC Name4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(Br)sc3Br)nc(Cl)c2c1
InChIInChI=1S/C12H4Br2ClN3O2S/c13-9-4-7(10(14)21-9)12-16-8-2-1-5(18(19)20)3-6(8)11(15)17-12/h1-4H
InChIKeyRWRVSJDEOPCPNI-UHFFFAOYSA-N
XLogP5.44
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
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

2,4-dichloro-6-nitroquinazoline
CID 12703366
4-chloro-2-(2,5-dibromothiophen-3-yl)-7-fluoroquinazoline
CID 107960345
2,4-dichloro-6-nitro-3-propan-2-ylquinoline
CID 86067568
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
2,4-dichloro-7-nitroquinazoline
CID 12703362
2,4-dibromo-6-nitro-3-propan-2-ylquinoline
CID 86067596
1,4-dichloro-6-nitrophthalazine
CID 10800302
4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline
CID 114589444
4-chloro-2-(3-methoxythiophen-2-yl)-7-nitroquinazoline
CID 114589452
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
4-bromo-6-nitroisoquinoline
CID 84750887
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline?
The IUPAC name of 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline (CID 107960357) is 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline.
What is the SMILES notation for 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline?
The canonical SMILES for 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline is O=[N+]([O-])c1ccc2nc(-c3cc(Br)sc3Br)nc(Cl)c2c1.
What is the InChIKey of 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline?
The InChIKey is RWRVSJDEOPCPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2ClN3O2S/c13-9-4-7(10(14)21-9)12-16-8-2-1-5(18(19)20)3-6(8)11(15)17-12/h1-4H.
What are the key properties of 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline?
4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline has a molecular weight of 449.51 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline is sourced from PubChem (CID 107960357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).