2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde

C18H13NO — CID 101450300

IUPAC2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde
SMILESO=Cc1c2cccccc-2nc1/C=C/c1ccccc1
InChIInChI=1S/C18H13NO/c20-13-16-15-9-5-2-6-10-17(15)19-18(16)12-11-14-7-3-1-4-8-14/h1-13H/b12-11+
InChIKeyPBAGJKJXZMCNTP-VAWYXSNFSA-N
MW259.31 g/mol
LogP4.17
Rot. Bonds3

About 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde

2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde (PubChem CID 101450300) has the molecular formula C18H13NO and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde
PubChem CID101450300
Molecular FormulaC18H13NO
Molecular Weight259.31 g/mol
Exact Mass259.10
IUPAC Name2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde
SMILESO=Cc1c2cccccc-2nc1/C=C/c1ccccc1
InChIInChI=1S/C18H13NO/c20-13-16-15-9-5-2-6-10-17(15)19-18(16)12-11-14-7-3-1-4-8-14/h1-13H/b12-11+
InChIKeyPBAGJKJXZMCNTP-VAWYXSNFSA-N
XLogP4.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.17
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

2,6-bis[2-[(E)-2-phenylethenyl]phenyl]pyridine
CID 102597528
2,3-bis[(E)-2-phenylethenyl]pyrazine
CID 15654808
CID 70567885
CID 70567885
CID 70569152
CID 70569152
stilbene;sulfuric acid
CID 67612140
2-[2-(2-phenylethenyl)phenyl]pyridine
CID 67528933
3-[5,6-bis[(E)-2-phenylethenyl]pyrazin-2-yl]-1H-indole
CID 139242602
2-(2-formylphenyl)-4-(2-phenylethenyl)benzaldehyde
CID 88602472
hydride;rubidium(1+);stilbene
CID 173437843
disodium;hydride;(E)-stilbene
CID 173089328
5-[(E)-2-phenylethenyl]-2H-triazole-4-carboxylic acid
CID 139449286
4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde?
The IUPAC name of 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde (CID 101450300) is 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde?
The canonical SMILES for 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde is O=Cc1c2cccccc-2nc1/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde?
The InChIKey is PBAGJKJXZMCNTP-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H13NO/c20-13-16-15-9-5-2-6-10-17(15)19-18(16)12-11-14-7-3-1-4-8-14/h1-13H/b12-11+.
What are the key properties of 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde?
2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde has a molecular weight of 259.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]cyclohepta[b]pyrrole-3-carbaldehyde is sourced from PubChem (CID 101450300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).