6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide

C16H14BrN3O — CID 71860124

IUPAC6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide
SMILESCc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NCC#N
InChIInChI=1S/C16H14BrN3O/c1-9-14(16(21)19-7-6-18)12-8-11(17)4-5-13(12)20-15(9)10-2-3-10/h4-5,8,10H,2-3,7H2,1H3,(H,19,21)
InChIKeyULYUQSMULCUFMA-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.44
Rot. Bonds3

About 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide

6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide (PubChem CID 71860124) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide
PubChem CID71860124
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide
SMILESCc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NCC#N
InChIInChI=1S/C16H14BrN3O/c1-9-14(16(21)19-7-6-18)12-8-11(17)4-5-13(12)20-15(9)10-2-3-10/h4-5,8,10H,2-3,7H2,1H3,(H,19,21)
InChIKeyULYUQSMULCUFMA-UHFFFAOYSA-N
XLogP3.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide (CID 71860124) is 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide is Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NCC#N.
What is the InChIKey of 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide?
The InChIKey is ULYUQSMULCUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-9-14(16(21)19-7-6-18)12-8-11(17)4-5-13(12)20-15(9)10-2-3-10/h4-5,8,10H,2-3,7H2,1H3,(H,19,21).
What are the key properties of 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide?
6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(cyanomethyl)-2-cyclopropyl-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 71860124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).