(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H12ClN3O7 — CID 135738036

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C18H12ClN3O7/c19-9-1-2-10-12(5-9)20-16(21-17(10)23)8-29-18(24)11-6-14-15(28-4-3-27-14)7-13(11)22(25)26/h1-2,5-7H,3-4,8H2,(H,20,21,23)
InChIKeyRYXJPRUCVPBRNW-UHFFFAOYSA-N
MW417.76 g/mol
LogP2.61
Rot. Bonds4

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 135738036) has the molecular formula C18H12ClN3O7 and a molecular weight of 417.76 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID135738036
Molecular FormulaC18H12ClN3O7
Molecular Weight417.76 g/mol
Exact Mass417.04
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C18H12ClN3O7/c19-9-1-2-10-12(5-9)20-16(21-17(10)23)8-29-18(24)11-6-14-15(28-4-3-27-14)7-13(11)22(25)26/h1-2,5-7H,3-4,8H2,(H,20,21,23)
InChIKeyRYXJPRUCVPBRNW-UHFFFAOYSA-N
XLogP2.61
TPSA133.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}

Analyze (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 135729865
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate
CID 135723582
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 37148270
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 135738036) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is RYXJPRUCVPBRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O7/c19-9-1-2-10-12(5-9)20-16(21-17(10)23)8-29-18(24)11-6-14-15(28-4-3-27-14)7-13(11)22(25)26/h1-2,5-7H,3-4,8H2,(H,20,21,23).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 417.76 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 135738036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).