(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C19H15Cl2NO5S — CID 16959890

IUPAC(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCC2CC2(Cl)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15Cl2NO5S/c1-28-16-7-6-11(8-15(16)22(25)26)17(23)13-4-2-3-5-14(13)18(24)27-10-12-9-19(12,20)21/h2-8,12H,9-10H2,1H3
InChIKeyVBTLHCXSLSWMGB-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.90
Rot. Bonds7

About (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 16959890) has the molecular formula C19H15Cl2NO5S and a molecular weight of 440.30 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID16959890
Molecular FormulaC19H15Cl2NO5S
Molecular Weight440.30 g/mol
Exact Mass439.00
IUPAC Name(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCC2CC2(Cl)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15Cl2NO5S/c1-28-16-7-6-11(8-15(16)22(25)26)17(23)13-4-2-3-5-14(13)18(24)27-10-12-9-19(12,20)21/h2-8,12H,9-10H2,1H3
InChIKeyVBTLHCXSLSWMGB-UHFFFAOYSA-N
XLogP4.90
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dichlorocyclopropyl)methyl 2-(4-methylbenzoyl)benzoate
CID 16556463
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 42983727
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41250909
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
CID 32905063

Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 16959890) is (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)OCC2CC2(Cl)Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is VBTLHCXSLSWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO5S/c1-28-16-7-6-11(8-15(16)22(25)26)17(23)13-4-2-3-5-14(13)18(24)27-10-12-9-19(12,20)21/h2-8,12H,9-10H2,1H3.
What are the key properties of (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 440.30 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 16959890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).