2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde

C13H20N2O — CID 82392623

IUPAC2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde
SMILESCN1CCc2[nH]c(C(C)(C)C)c(C=O)c2C1
InChIInChI=1S/C13H20N2O/c1-13(2,3)12-10(8-16)9-7-15(4)6-5-11(9)14-12/h8,14H,5-7H2,1-4H3
InChIKeyBRDGMQCPONHNCG-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.11
Rot. Bonds1

About 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde

2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde (PubChem CID 82392623) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde
PubChem CID82392623
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde
SMILESCN1CCc2[nH]c(C(C)(C)C)c(C=O)c2C1
InChIInChI=1S/C13H20N2O/c1-13(2,3)12-10(8-16)9-7-15(4)6-5-11(9)14-12/h8,14H,5-7H2,1-4H3
InChIKeyBRDGMQCPONHNCG-UHFFFAOYSA-N
XLogP2.11
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2,3-dimethylidene-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 91284133
2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 142873431
ethane;5-methyl-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-one
CID 145046733
5-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbaldehyde
CID 83863028
6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 83862963
7-methyl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 58523931
6-methyl-4-(trifluoromethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 82192259
2-[(Z)-but-1-enyl]-3-ethyl-6-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine
CID 143591073
2-cyclobutyl-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 105460796
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
4,12-dimethyl-4,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),10,13-tetraene
CID 142928653
4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
CID 68757376

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde?
The IUPAC name of 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde (CID 82392623) is 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde?
The canonical SMILES for 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde is CN1CCc2[nH]c(C(C)(C)C)c(C=O)c2C1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde?
The InChIKey is BRDGMQCPONHNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2,3)12-10(8-16)9-7-15(4)6-5-11(9)14-12/h8,14H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde?
2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde has a molecular weight of 220.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carbaldehyde is sourced from PubChem (CID 82392623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).