1-benzyl-5-chloropyrrole-3-carbaldehyde

C12H10ClNO — CID 11085314

IUPAC1-benzyl-5-chloropyrrole-3-carbaldehyde
SMILESO=Cc1cc(Cl)n(Cc2ccccc2)c1
InChIInChI=1S/C12H10ClNO/c13-12-6-11(9-15)8-14(12)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKeyNIEFCXISYWVRCA-UHFFFAOYSA-N
MW219.67 g/mol
LogP3.00
Rot. Bonds3

About 1-benzyl-5-chloropyrrole-3-carbaldehyde

1-benzyl-5-chloropyrrole-3-carbaldehyde (PubChem CID 11085314) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-benzyl-5-chloropyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chloropyrrole-3-carbaldehyde
PubChem CID11085314
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name1-benzyl-5-chloropyrrole-3-carbaldehyde
SMILESO=Cc1cc(Cl)n(Cc2ccccc2)c1
InChIInChI=1S/C12H10ClNO/c13-12-6-11(9-15)8-14(12)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKeyNIEFCXISYWVRCA-UHFFFAOYSA-N
XLogP3.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 53.00
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

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CID 139840309
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CID 124908072
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CID 143880191
1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde
CID 123471961
2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
CID 19860541
1-benzyl-6-chloropyrrolo[2,3-b]pyridine-4-carbaldehyde
CID 169206631
1-benzyl-4-oxo-5-phenylmethoxypyridine-2-carbaldehyde
CID 4607667
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
1,5-dibenzylpyridin-2-one
CID 24938871
1-benzyl-5,6-dimethoxyindole-3-carbaldehyde
CID 54532101
1-benzyl-5-formyl-N-methyl-2-oxopyridine-3-carboxamide;2-N-methylspiro[3.3]heptane-2,6-diamine
CID 145267553

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloropyrrole-3-carbaldehyde?
The IUPAC name of 1-benzyl-5-chloropyrrole-3-carbaldehyde (CID 11085314) is 1-benzyl-5-chloropyrrole-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chloropyrrole-3-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chloropyrrole-3-carbaldehyde is O=Cc1cc(Cl)n(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-chloropyrrole-3-carbaldehyde?
The InChIKey is NIEFCXISYWVRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c13-12-6-11(9-15)8-14(12)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2.
What are the key properties of 1-benzyl-5-chloropyrrole-3-carbaldehyde?
1-benzyl-5-chloropyrrole-3-carbaldehyde has a molecular weight of 219.67 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloropyrrole-3-carbaldehyde is sourced from PubChem (CID 11085314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).