4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate

C13H12N3O6S- — CID 164910150

IUPAC4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)[O-])CCC1
InChIInChI=1S/C13H13N3O6S/c1-22-12(17)13(4-2-5-13)10-8-3-6-15(23(20)21)11(8)14-7-9(10)16(18)19/h3,6-7H,2,4-5H2,1H3,(H,20,21)/p-1
InChIKeyOKVJCBJMTFTXEN-UHFFFAOYSA-M
MW338.32 g/mol
LogP1.18
Rot. Bonds4

About 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate

4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate (PubChem CID 164910150) has the molecular formula C13H12N3O6S- and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate.

Molecular Properties

Compound Name4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate
PubChem CID164910150
Molecular FormulaC13H12N3O6S-
Molecular Weight338.32 g/mol
Exact Mass338.05
IUPAC Name4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)[O-])CCC1
InChIInChI=1S/C13H13N3O6S/c1-22-12(17)13(4-2-5-13)10-8-3-6-15(23(20)21)11(8)14-7-9(10)16(18)19/h3,6-7H,2,4-5H2,1H3,(H,20,21)/p-1
InChIKeyOKVJCBJMTFTXEN-UHFFFAOYSA-M
XLogP1.18
TPSA127.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate
CID 164943971
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 165373842
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 165373848
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
CID 165373936
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 146212116
methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate
CID 134431981
methyl 1-(3-fluoro-2-nitrophenyl)cyclopropane-1-carboxylate
CID 141259182
methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 46738657
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
CID 58405335
methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
CID 130331116
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 51337340

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate?
The IUPAC name of 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate (CID 164910150) is 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate.
What is the SMILES notation for 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate?
The canonical SMILES for 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate is COC(=O)C1(c2c([N+](=O)[O-])cnc3c2ccn3S(=O)[O-])CCC1.
What is the InChIKey of 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate?
The InChIKey is OKVJCBJMTFTXEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O6S/c1-22-12(17)13(4-2-5-13)10-8-3-6-15(23(20)21)11(8)14-7-9(10)16(18)19/h3,6-7H,2,4-5H2,1H3,(H,20,21)/p-1.
What are the key properties of 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate?
4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate has a molecular weight of 338.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate is sourced from PubChem (CID 164910150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).