(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

C20H15NO8 — CID 18194061

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)c2cc1C
InChIInChI=1S/C20H15NO8/c1-10-3-13-12(5-19(22)29-16(13)4-11(10)2)8-26-20(23)14-6-17-18(28-9-27-17)7-15(14)21(24)25/h3-7H,8-9H2,1-2H3
InChIKeyZQYGOYOWHZTTDA-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.40
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18194061) has the molecular formula C20H15NO8 and a molecular weight of 397.34 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18194061
Molecular FormulaC20H15NO8
Molecular Weight397.34 g/mol
Exact Mass397.08
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)c2cc1C
InChIInChI=1S/C20H15NO8/c1-10-3-13-12(5-19(22)29-16(13)4-11(10)2)8-26-20(23)14-6-17-18(28-9-27-17)7-15(14)21(24)25/h3-7H,8-9H2,1-2H3
InChIKeyZQYGOYOWHZTTDA-UHFFFAOYSA-N
XLogP3.40
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194104
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18194061) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cc4c(cc3[N+](=O)[O-])OCO4)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is ZQYGOYOWHZTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO8/c1-10-3-13-12(5-19(22)29-16(13)4-11(10)2)8-26-20(23)14-6-17-18(28-9-27-17)7-15(14)21(24)25/h3-7H,8-9H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 397.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18194061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).