4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile

C18H14BrN3O2 — CID 118955582

IUPAC4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Br)ccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14BrN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)
InChIKeyXDYKRRBDIPZTPK-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.78
Rot. Bonds4

About 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile

4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile (PubChem CID 118955582) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
PubChem CID118955582
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(Br)ccc3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14BrN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)
InChIKeyXDYKRRBDIPZTPK-UHFFFAOYSA-N
XLogP3.78
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(6-Chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
CID 118955625
2-methoxy-4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
CID 118955570
2-methoxy-4-[[2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]methylamino]benzonitrile
CID 118955613
4-[(6-fluoro-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
CID 118955667
2-methoxy-4-[(2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
CID 118955691
2-methoxy-4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
CID 118955715
4-[(6-tert-butyl-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
CID 118955721
2-(4-bromoanilino)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 134137216
3-bromo-N-[2-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]benzamide
CID 5005487
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 6059814
4-[(6-fluoro-7-methoxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
CID 118955564
2-methoxy-4-[[2-oxo-8-(trifluoromethyl)-1H-quinolin-3-yl]methylamino]benzonitrile
CID 135378112

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile (CID 118955582) is 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(Br)ccc3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The InChIKey is XDYKRRBDIPZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23).
What are the key properties of 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile has a molecular weight of 384.23 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 118955582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).