(3S)-3-(1-methylpyrrol-2-yl)butanal

C9H13NO — CID 102512700

IUPAC(3S)-3-(1-methylpyrrol-2-yl)butanal
SMILESC[C@@H](CC=O)c1cccn1C
InChIInChI=1S/C9H13NO/c1-8(5-7-11)9-4-3-6-10(9)2/h3-4,6-8H,5H2,1-2H3/t8-/m0/s1
InChIKeyVKNGSSNGBJLFCY-QMMMGPOBSA-N
MW151.21 g/mol
LogP1.72
Rot. Bonds3

About (3S)-3-(1-methylpyrrol-2-yl)butanal

(3S)-3-(1-methylpyrrol-2-yl)butanal (PubChem CID 102512700) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3S)-3-(1-methylpyrrol-2-yl)butanal.

Molecular Properties

Compound Name(3S)-3-(1-methylpyrrol-2-yl)butanal
PubChem CID102512700
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3S)-3-(1-methylpyrrol-2-yl)butanal
SMILESC[C@@H](CC=O)c1cccn1C
InChIInChI=1S/C9H13NO/c1-8(5-7-11)9-4-3-6-10(9)2/h3-4,6-8H,5H2,1-2H3/t8-/m0/s1
InChIKeyVKNGSSNGBJLFCY-QMMMGPOBSA-N
XLogP1.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylpyrrol-2-yl)ethanethiol
CID 170267001
2-heptan-4-yl-1-methylpyrrole
CID 142001413
2-[(1R)-1-ethoxyethyl]-1-methylpyrrole
CID 86337483
2-(1-isocyanatoethyl)-1-methylpyrrole
CID 83528862
2-(1-methylpyrrol-2-yl)propan-1-imine
CID 87428301
dimethyl-(2-oxoethyl)-phenylphosphanium
CID 88763012
[hydroxy-(1-methylpyrrol-2-yl)methyl]phosphonic acid
CID 130694036
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal
CID 86588400
N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline
CID 146162712
4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one
CID 102404112
1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol
CID 170821220

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylpyrrol-2-yl)butanal?
The IUPAC name of (3S)-3-(1-methylpyrrol-2-yl)butanal (CID 102512700) is (3S)-3-(1-methylpyrrol-2-yl)butanal.
What is the SMILES notation for (3S)-3-(1-methylpyrrol-2-yl)butanal?
The canonical SMILES for (3S)-3-(1-methylpyrrol-2-yl)butanal is C[C@@H](CC=O)c1cccn1C.
What is the InChIKey of (3S)-3-(1-methylpyrrol-2-yl)butanal?
The InChIKey is VKNGSSNGBJLFCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(5-7-11)9-4-3-6-10(9)2/h3-4,6-8H,5H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-(1-methylpyrrol-2-yl)butanal?
(3S)-3-(1-methylpyrrol-2-yl)butanal has a molecular weight of 151.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylpyrrol-2-yl)butanal is sourced from PubChem (CID 102512700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).