dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate

C11H10N2O6S — CID 13236985

IUPACdimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate
SMILESCOC(=O)C(=CSc1ncccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H10N2O6S/c1-18-10(14)7(11(15)19-2)6-20-9-8(13(16)17)4-3-5-12-9/h3-6H,1-2H3
InChIKeyQRIUIELQORCCTL-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.31
Rot. Bonds5

About dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate

dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate (PubChem CID 13236985) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate
PubChem CID13236985
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Namedimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate
SMILESCOC(=O)C(=CSc1ncccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H10N2O6S/c1-18-10(14)7(11(15)19-2)6-20-9-8(13(16)17)4-3-5-12-9/h3-6H,1-2H3
InChIKeyQRIUIELQORCCTL-UHFFFAOYSA-N
XLogP1.31
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
N-[3-fluoro-2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 101460758
methyl 2-(2-nitrophenyl)acetate
CID 520464
4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid
CID 138675129
N-methyl-3-nitropyridin-2-amine
CID 556349

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate?
The IUPAC name of dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate (CID 13236985) is dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate is COC(=O)C(=CSc1ncccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate?
The InChIKey is QRIUIELQORCCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-18-10(14)7(11(15)19-2)6-20-9-8(13(16)17)4-3-5-12-9/h3-6H,1-2H3.
What are the key properties of dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate?
dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate has a molecular weight of 298.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate is sourced from PubChem (CID 13236985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).