[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate

C18H11ClN4O5 — CID 7851954

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C18H11ClN4O5/c19-11-5-6-13(15(9-11)23(26)27)18(25)28-10-16-21-14-4-2-1-3-12(14)17(24)22(16)8-7-20/h1-6,9H,8,10H2
InChIKeyFCRGAMVKIYCEPR-UHFFFAOYSA-N
MW398.76 g/mol
LogP2.84
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate (PubChem CID 7851954) has the molecular formula C18H11ClN4O5 and a molecular weight of 398.76 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
PubChem CID7851954
Molecular FormulaC18H11ClN4O5
Molecular Weight398.76 g/mol
Exact Mass398.04
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
SMILESN#CCn1c(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C18H11ClN4O5/c19-11-5-6-13(15(9-11)23(26)27)18(25)28-10-16-21-14-4-2-1-3-12(14)17(24)22(16)8-7-20/h1-6,9H,8,10H2
InChIKeyFCRGAMVKIYCEPR-UHFFFAOYSA-N
XLogP2.84
TPSA128.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 7865977
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[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
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961094
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate (CID 7851954) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate is N#CCn1c(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate?
The InChIKey is FCRGAMVKIYCEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O5/c19-11-5-6-13(15(9-11)23(26)27)18(25)28-10-16-21-14-4-2-1-3-12(14)17(24)22(16)8-7-20/h1-6,9H,8,10H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate has a molecular weight of 398.76 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7851954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).