3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile

C16H12N4O2 — CID 175402175

IUPAC3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile
SMILESCc1cc(C)c(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c(C#N)c1
InChIInChI=1S/C16H12N4O2/c1-9-3-10(2)15(12(4-9)7-17)14-6-11-5-13(20(21)22)8-18-16(11)19-14/h3-6,8H,1-2H3,(H,18,19)
InChIKeyMYHCTBPYFHXADM-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.63
Rot. Bonds2

About 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile

3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile (PubChem CID 175402175) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile
PubChem CID175402175
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile
SMILESCc1cc(C)c(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c(C#N)c1
InChIInChI=1S/C16H12N4O2/c1-9-3-10(2)15(12(4-9)7-17)14-6-11-5-13(20(21)22)8-18-16(11)19-14/h3-6,8H,1-2H3,(H,18,19)
InChIKeyMYHCTBPYFHXADM-UHFFFAOYSA-N
XLogP3.63
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-fluorophenyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine
CID 118466697
2-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine
CID 162474156
6,8-dimethyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319647
6-bromo-8-methyl-3-nitroquinoline
CID 119085199
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
CID 151041483
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate
CID 69109687
5-methyl-2-nitropyridine-4-carbonitrile
CID 130882293
2-methyl-7-nitro-1H-pyrrolo[2,3-g]quinoline
CID 12524049

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile?
The IUPAC name of 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile (CID 175402175) is 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile?
The canonical SMILES for 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile is Cc1cc(C)c(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c(C#N)c1.
What is the InChIKey of 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile?
The InChIKey is MYHCTBPYFHXADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-9-3-10(2)15(12(4-9)7-17)14-6-11-5-13(20(21)22)8-18-16(11)19-14/h3-6,8H,1-2H3,(H,18,19).
What are the key properties of 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile?
3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile has a molecular weight of 292.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 175402175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).