2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile

C16H13BrN2 — CID 104812928

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cn2)Cc2ccccc2C1
InChIInChI=1S/C16H13BrN2/c17-14-5-6-15(19-10-14)9-16(11-18)7-12-3-1-2-4-13(12)8-16/h1-6,10H,7-9H2
InChIKeyPSQCMPLWMFFINF-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.70
Rot. Bonds2

About 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile

2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile (PubChem CID 104812928) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile
PubChem CID104812928
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cn2)Cc2ccccc2C1
InChIInChI=1S/C16H13BrN2/c17-14-5-6-15(19-10-14)9-16(11-18)7-12-3-1-2-4-13(12)8-16/h1-6,10H,7-9H2
InChIKeyPSQCMPLWMFFINF-UHFFFAOYSA-N
XLogP3.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroinden-2-yl]methanamine
CID 104812971
5-[(5-bromo-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 104801482
6-bromo-2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 104801675
1-[(5-bromo-2-pyridinyl)methyl]cyclohexan-1-amine
CID 104802724
2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 83261182
2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65408228
2-[(2-methyltetrazol-5-yl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 107057356
1-[(5-bromo-2-pyridinyl)methyl]cycloheptane-1-carboxylic acid
CID 113456057
1-[(5-bromo-2-pyridinyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 104802926
[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
CID 104813123
3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408219
1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-3-one
CID 134789199

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile (CID 104812928) is 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile is N#CC1(Cc2ccc(Br)cn2)Cc2ccccc2C1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile?
The InChIKey is PSQCMPLWMFFINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-14-5-6-15(19-10-14)9-16(11-18)7-12-3-1-2-4-13(12)8-16/h1-6,10H,7-9H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile?
2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile has a molecular weight of 313.20 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 104812928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).