(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate

C22H21N3O10S — CID 19987797

IUPAC(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate
SMILESCC(CSC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OC1CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H21N3O10S/c1-12(11-36-21(27)13-6-15(24(30)31)8-16(7-13)25(32)33)20(26)34-19-10-22(2,3)35-18-5-4-14(23(28)29)9-17(18)19/h4-9,12,19H,10-11H2,1-3H3
InChIKeyWJEFCSLOARVHJN-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.77
Rot. Bonds8

About (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate

(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate (PubChem CID 19987797) has the molecular formula C22H21N3O10S and a molecular weight of 519.49 g/mol. Its IUPAC name is (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate
PubChem CID19987797
Molecular FormulaC22H21N3O10S
Molecular Weight519.49 g/mol
Exact Mass519.09
IUPAC Name(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate
SMILESCC(CSC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OC1CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H21N3O10S/c1-12(11-36-21(27)13-6-15(24(30)31)8-16(7-13)25(32)33)20(26)34-19-10-22(2,3)35-18-5-4-14(23(28)29)9-17(18)19/h4-9,12,19H,10-11H2,1-3H3
InChIKeyWJEFCSLOARVHJN-UHFFFAOYSA-N
XLogP4.77
TPSA182.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
CID 22156936
(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
CID 174747498
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7303177
[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate
CID 18647884
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
CID 19895665
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-4-yl] carbamate
CID 175253933
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 6983261

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate?
The IUPAC name of (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate (CID 19987797) is (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate is CC(CSC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OC1CC(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate?
The InChIKey is WJEFCSLOARVHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O10S/c1-12(11-36-21(27)13-6-15(24(30)31)8-16(7-13)25(32)33)20(26)34-19-10-22(2,3)35-18-5-4-14(23(28)29)9-17(18)19/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate?
(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate has a molecular weight of 519.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 19987797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).