2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H13BrClN3 — CID 81269273

IUPAC2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Nc1ccc(Cl)cc1Br)CCCC2
InChIInChI=1S/C16H13BrClN3/c17-13-8-12(18)5-6-15(13)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2,(H,20,21)
InChIKeySDDZSWOLWCSCGX-UHFFFAOYSA-N
MW362.66 g/mol
LogP4.99
Rot. Bonds2

About 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 81269273) has the molecular formula C16H13BrClN3 and a molecular weight of 362.66 g/mol. Its IUPAC name is 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID81269273
Molecular FormulaC16H13BrClN3
Molecular Weight362.66 g/mol
Exact Mass361.00
IUPAC Name2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Nc1ccc(Cl)cc1Br)CCCC2
InChIInChI=1S/C16H13BrClN3/c17-13-8-12(18)5-6-15(13)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2,(H,20,21)
InChIKeySDDZSWOLWCSCGX-UHFFFAOYSA-N
XLogP4.99
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 81269273) is 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1Nc1ccc(Cl)cc1Br)CCCC2.
What is the InChIKey of 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SDDZSWOLWCSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3/c17-13-8-12(18)5-6-15(13)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2,(H,20,21).
What are the key properties of 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 362.66 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 81269273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).