1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde

C12H12N2O — CID 170875375

IUPAC1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde
SMILESNCc1cccc(-n2cccc2C=O)c1
InChIInChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H,8,13H2
InChIKeyCYKHNTPEIIWBBE-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.75
Rot. Bonds3

About 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde

1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde (PubChem CID 170875375) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde
PubChem CID170875375
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde
SMILESNCc1cccc(-n2cccc2C=O)c1
InChIInChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H,8,13H2
InChIKeyCYKHNTPEIIWBBE-UHFFFAOYSA-N
XLogP1.75
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde (CID 170875375) is 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde is NCc1cccc(-n2cccc2C=O)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde?
The InChIKey is CYKHNTPEIIWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H,8,13H2.
What are the key properties of 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde?
1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 170875375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).