7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one

C16H9Cl2N3O4 — CID 135809716

IUPAC7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2ccc(O)c([N+](=O)[O-])c2)nc2cc(Cl)ccc12
InChIInChI=1S/C16H9Cl2N3O4/c17-9-2-3-10-12(7-9)19-15(20-16(10)23)11(18)5-8-1-4-14(22)13(6-8)21(24)25/h1-7,22H,(H,19,20,23)/b11-5-
InChIKeyGFISDXHNFRXYNL-WZUFQYTHSA-N
MW378.17 g/mol
LogP3.93
Rot. Bonds3

About 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one

7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135809716) has the molecular formula C16H9Cl2N3O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135809716
Molecular FormulaC16H9Cl2N3O4
Molecular Weight378.17 g/mol
Exact Mass377.00
IUPAC Name7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2ccc(O)c([N+](=O)[O-])c2)nc2cc(Cl)ccc12
InChIInChI=1S/C16H9Cl2N3O4/c17-9-2-3-10-12(7-9)19-15(20-16(10)23)11(18)5-8-1-4-14(22)13(6-8)21(24)25/h1-7,22H,(H,19,20,23)/b11-5-
InChIKeyGFISDXHNFRXYNL-WZUFQYTHSA-N
XLogP3.93
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 53.93
H-Bond Donors ≤ 52
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

4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
CID 135809717
7-chloro-2-[(Z)-1-chloro-2-(3,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847774
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
7-chloro-2-[(Z)-1-chloro-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135847238
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
7-chloro-2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809710
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991472
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one (CID 135809716) is 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C(Cl)=C/c2ccc(O)c([N+](=O)[O-])c2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is GFISDXHNFRXYNL-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H9Cl2N3O4/c17-9-2-3-10-12(7-9)19-15(20-16(10)23)11(18)5-8-1-4-14(22)13(6-8)21(24)25/h1-7,22H,(H,19,20,23)/b11-5-.
What are the key properties of 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 378.17 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).