3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal

C11H17N3O — CID 172574652

IUPAC3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal
SMILESC=C(NCCC=O)c1cc(NC)cn1C
InChIInChI=1S/C11H17N3O/c1-9(13-5-4-6-15)11-7-10(12-2)8-14(11)3/h6-8,12-13H,1,4-5H2,2-3H3
InChIKeyOPCQHPDVHKDDNK-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.22
Rot. Bonds6

About 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal

3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal (PubChem CID 172574652) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal.

Molecular Properties

Compound Name3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal
PubChem CID172574652
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal
SMILESC=C(NCCC=O)c1cc(NC)cn1C
InChIInChI=1S/C11H17N3O/c1-9(13-5-4-6-15)11-7-10(12-2)8-14(11)3/h6-8,12-13H,1,4-5H2,2-3H3
InChIKeyOPCQHPDVHKDDNK-UHFFFAOYSA-N
XLogP1.22
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal?
The IUPAC name of 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal (CID 172574652) is 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal.
What is the SMILES notation for 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal?
The canonical SMILES for 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal is C=C(NCCC=O)c1cc(NC)cn1C.
What is the InChIKey of 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal?
The InChIKey is OPCQHPDVHKDDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9(13-5-4-6-15)11-7-10(12-2)8-14(11)3/h6-8,12-13H,1,4-5H2,2-3H3.
What are the key properties of 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal?
3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal has a molecular weight of 207.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-methyl-4-(methylamino)pyrrol-2-yl]ethenylamino]propanal is sourced from PubChem (CID 172574652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).