4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate

C17H10Cl2N3O5- — CID 135809717

IUPAC4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H11Cl2N3O5/c1-27-14-6-8(5-13(15(14)23)22(25)26)4-11(19)16-20-12-7-9(18)2-3-10(12)17(24)21-16/h2-7,23H,1H3,(H,20,21,24)/p-1/b11-4-
InChIKeyHVAFSFDUXZAWTR-WCIBSUBMSA-M
MW407.19 g/mol
LogP3.30
Rot. Bonds4

About 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate

4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate (PubChem CID 135809717) has the molecular formula C17H10Cl2N3O5- and a molecular weight of 407.19 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
PubChem CID135809717
Molecular FormulaC17H10Cl2N3O5-
Molecular Weight407.19 g/mol
Exact Mass406.00
IUPAC Name4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H11Cl2N3O5/c1-27-14-6-8(5-13(15(14)23)22(25)26)4-11(19)16-20-12-7-9(18)2-3-10(12)17(24)21-16/h2-7,23H,1H3,(H,20,21,24)/p-1/b11-4-
InChIKeyHVAFSFDUXZAWTR-WCIBSUBMSA-M
XLogP3.30
TPSA121.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809716
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991472
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
6-chloro-2-[(Z)-1-chloro-2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811958
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
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-methylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135847238
2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
7-chloro-2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809710

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate (CID 135809717) is 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C(\Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
The InChIKey is HVAFSFDUXZAWTR-WCIBSUBMSA-M. The full InChI is InChI=1S/C17H11Cl2N3O5/c1-27-14-6-8(5-13(15(14)23)22(25)26)4-11(19)16-20-12-7-9(18)2-3-10(12)17(24)21-16/h2-7,23H,1H3,(H,20,21,24)/p-1/b11-4-.
What are the key properties of 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate has a molecular weight of 407.19 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 135809717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).