1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde

C17H14BrNO — CID 81259364

IUPAC1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H14BrNO/c1-11-7-15(10-20)12(2)19(11)17-6-4-13-8-16(18)5-3-14(13)9-17/h3-10H,1-2H3
InChIKeyWTKYHONUUNNDSG-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.82
Rot. Bonds2

About 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 81259364) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID81259364
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H14BrNO/c1-11-7-15(10-20)12(2)19(11)17-6-4-13-8-16(18)5-3-14(13)9-17/h3-10H,1-2H3
InChIKeyWTKYHONUUNNDSG-UHFFFAOYSA-N
XLogP4.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 81259364) is 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is WTKYHONUUNNDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-11-7-15(10-20)12(2)19(11)17-6-4-13-8-16(18)5-3-14(13)9-17/h3-10H,1-2H3.
What are the key properties of 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 328.21 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 81259364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).