1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde

C14H9Cl2NO2 — CID 82062228

IUPAC1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2NO2/c15-11-5-3-10(13(16)8-11)4-6-14(19)17-7-1-2-12(17)9-18/h1-9H/b6-4+
InChIKeyIVXVWBZKXZBARV-GQCTYLIASA-N
MW294.14 g/mol
LogP3.96
Rot. Bonds3

About 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde

1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde (PubChem CID 82062228) has the molecular formula C14H9Cl2NO2 and a molecular weight of 294.14 g/mol. Its IUPAC name is 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde
PubChem CID82062228
Molecular FormulaC14H9Cl2NO2
Molecular Weight294.14 g/mol
Exact Mass293.00
IUPAC Name1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2NO2/c15-11-5-3-10(13(16)8-11)4-6-14(19)17-7-1-2-12(17)9-18/h1-9H/b6-4+
InChIKeyIVXVWBZKXZBARV-GQCTYLIASA-N
XLogP3.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
3-(2,4-dichlorophenyl)-N-pyrimidin-2-ylprop-2-enamide
CID 897133
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679067
(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 102534806
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde (CID 82062228) is 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde is O=Cc1cccn1C(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde?
The InChIKey is IVXVWBZKXZBARV-GQCTYLIASA-N. The full InChI is InChI=1S/C14H9Cl2NO2/c15-11-5-3-10(13(16)8-11)4-6-14(19)17-7-1-2-12(17)9-18/h1-9H/b6-4+.
What are the key properties of 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde?
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde has a molecular weight of 294.14 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 82062228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).