2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol

C18H19N3O3 — CID 137147857

IUPAC2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol
SMILESCCC(C)n1cc2cc(-c3cccc([N+](=O)[O-])c3)nc(C)c2c1O
InChIInChI=1S/C18H19N3O3/c1-4-11(2)20-10-14-9-16(19-12(3)17(14)18(20)22)13-6-5-7-15(8-13)21(23)24/h5-11,22H,4H2,1-3H3
InChIKeySXEGKONRAIUNAW-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.60
Rot. Bonds4

About 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol

2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137147857) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137147857
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol
SMILESCCC(C)n1cc2cc(-c3cccc([N+](=O)[O-])c3)nc(C)c2c1O
InChIInChI=1S/C18H19N3O3/c1-4-11(2)20-10-14-9-16(19-12(3)17(14)18(20)22)13-6-5-7-15(8-13)21(23)24/h5-11,22H,4H2,1-3H3
InChIKeySXEGKONRAIUNAW-UHFFFAOYSA-N
XLogP4.60
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
CID 82453456
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
N-[[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 82453445
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
5,6-dimethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192565
8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-6-carbaldehyde
CID 83966609

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol (CID 137147857) is 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol is CCC(C)n1cc2cc(-c3cccc([N+](=O)[O-])c3)nc(C)c2c1O.
What is the InChIKey of 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is SXEGKONRAIUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-4-11(2)20-10-14-9-16(19-12(3)17(14)18(20)22)13-6-5-7-15(8-13)21(23)24/h5-11,22H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol?
2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 325.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-methyl-6-(3-nitrophenyl)pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137147857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).