3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C17H8Cl2N4O3 — CID 135492020

IUPAC3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1Cl)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C17H8Cl2N4O3/c18-11-1-3-13-15(7-11)21-16(22-17(13)24)10(8-20)5-9-6-12(23(25)26)2-4-14(9)19/h1-7H,(H,21,22,24)
InChIKeyVAZUZFDJZHMFPD-UHFFFAOYSA-N
MW387.18 g/mol
LogP4.20
Rot. Bonds3

About 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135492020) has the molecular formula C17H8Cl2N4O3 and a molecular weight of 387.18 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135492020
Molecular FormulaC17H8Cl2N4O3
Molecular Weight387.18 g/mol
Exact Mass386.00
IUPAC Name3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1Cl)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C17H8Cl2N4O3/c18-11-1-3-13-15(7-11)21-16(22-17(13)24)10(8-20)5-9-6-12(23(25)26)2-4-14(9)19/h1-7H,(H,21,22,24)
InChIKeyVAZUZFDJZHMFPD-UHFFFAOYSA-N
XLogP4.20
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
CID 137269797
2-[2-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
CID 135413357
(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135976029
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135630440
7-chloro-2-[(Z)-1-chloro-2-(3,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847774
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554
(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135534095
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135492020) is 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#CC(=Cc1cc([N+](=O)[O-])ccc1Cl)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is VAZUZFDJZHMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2N4O3/c18-11-1-3-13-15(7-11)21-16(22-17(13)24)10(8-20)5-9-6-12(23(25)26)2-4-14(9)19/h1-7H,(H,21,22,24).
What are the key properties of 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 387.18 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135492020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).