1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile

C16H13BrN2 — CID 54887114

IUPAC1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)CCc2ccccc21
InChIInChI=1S/C16H13BrN2/c17-13-5-3-6-14(10-13)19-16(11-18)9-8-12-4-1-2-7-15(12)16/h1-7,10,19H,8-9H2
InChIKeyQMCIRBLORUPTLO-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.23
Rot. Bonds2

About 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile

1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile (PubChem CID 54887114) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
PubChem CID54887114
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)CCc2ccccc21
InChIInChI=1S/C16H13BrN2/c17-13-5-3-6-14(10-13)19-16(11-18)9-8-12-4-1-2-7-15(12)16/h1-7,10,19H,8-9H2
InChIKeyQMCIRBLORUPTLO-UHFFFAOYSA-N
XLogP4.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile (CID 54887114) is 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile is N#CC1(Nc2cccc(Br)c2)CCc2ccccc21.
What is the InChIKey of 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile?
The InChIKey is QMCIRBLORUPTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-13-5-3-6-14(10-13)19-16(11-18)9-8-12-4-1-2-7-15(12)16/h1-7,10,19H,8-9H2.
What are the key properties of 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile?
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile has a molecular weight of 313.20 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 54887114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).