2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile

C17H11ClN4O4 — CID 7865977

IUPAC2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESN#CCn1c(COc2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C17H11ClN4O4/c18-13-9-11(22(24)25)5-6-15(13)26-10-16-20-14-4-2-1-3-12(14)17(23)21(16)8-7-19/h1-6,9H,8,10H2
InChIKeyUWSSVJMCQYNSRP-UHFFFAOYSA-N
MW370.75 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 7865977) has the molecular formula C17H11ClN4O4 and a molecular weight of 370.75 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID7865977
Molecular FormulaC17H11ClN4O4
Molecular Weight370.75 g/mol
Exact Mass370.05
IUPAC Name2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESN#CCn1c(COc2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C17H11ClN4O4/c18-13-9-11(22(24)25)5-6-15(13)26-10-16-20-14-4-2-1-3-12(14)17(23)21(16)8-7-19/h1-6,9H,8,10H2
InChIKeyUWSSVJMCQYNSRP-UHFFFAOYSA-N
XLogP3.06
TPSA111.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 24591180
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
(Z)-4-(2-chloro-4-nitrophenoxy)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135550434
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 7865977) is 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile is N#CCn1c(COc2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is UWSSVJMCQYNSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4/c18-13-9-11(22(24)25)5-6-15(13)26-10-16-20-14-4-2-1-3-12(14)17(23)21(16)8-7-19/h1-6,9H,8,10H2.
What are the key properties of 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 370.75 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 7865977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).