2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile

C18H14BrN5O2 — CID 67958690

IUPAC2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1
InChIInChI=1S/C18H14BrN5O2/c1-18(2,10-20)16-6-4-12(8-22-16)23-17-13-7-11(19)3-5-14(13)21-9-15(17)24(25)26/h3-9H,1-2H3,(H,21,23)
InChIKeyIPXWGSQUQJHDEL-UHFFFAOYSA-N
MW412.25 g/mol
LogP4.85
Rot. Bonds4

About 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 67958690) has the molecular formula C18H14BrN5O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID67958690
Molecular FormulaC18H14BrN5O2
Molecular Weight412.25 g/mol
Exact Mass411.03
IUPAC Name2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1
InChIInChI=1S/C18H14BrN5O2/c1-18(2,10-20)16-6-4-12(8-22-16)23-17-13-7-11(19)3-5-14(13)21-9-15(17)24(25)26/h3-9H,1-2H3,(H,21,23)
InChIKeyIPXWGSQUQJHDEL-UHFFFAOYSA-N
XLogP4.85
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile (CID 67958690) is 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1.
What is the InChIKey of 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is IPXWGSQUQJHDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2/c1-18(2,10-20)16-6-4-12(8-22-16)23-17-13-7-11(19)3-5-14(13)21-9-15(17)24(25)26/h3-9H,1-2H3,(H,21,23).
What are the key properties of 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 412.25 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 67958690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).