4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile

C18H14ClN3O3 — CID 135378340

IUPAC4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(O)cc(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14ClN3O3/c1-25-16-6-13(3-2-10(16)8-20)21-9-12-4-11-5-14(23)7-15(19)17(11)22-18(12)24/h2-7,21,23H,9H2,1H3,(H,22,24)
InChIKeyJXIFMXOFYMYCOX-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.38
Rot. Bonds4

About 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile

4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile (PubChem CID 135378340) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
PubChem CID135378340
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
SMILESCOc1cc(NCc2cc3cc(O)cc(Cl)c3[nH]c2=O)ccc1C#N
InChIInChI=1S/C18H14ClN3O3/c1-25-16-6-13(3-2-10(16)8-20)21-9-12-4-11-5-14(23)7-15(19)17(11)22-18(12)24/h2-7,21,23H,9H2,1H3,(H,22,24)
InChIKeyJXIFMXOFYMYCOX-UHFFFAOYSA-N
XLogP3.38
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[8-chloro-7-[3-(dimethylamino)propoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 135378114
4-[[8-chloro-2-oxo-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 135378353
4-[[6-chloro-7-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955701
4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955618
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
6-[(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)methylamino]-4-methoxypyridine-3-carbonitrile
CID 130456105
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
3-[(3-chloro-4-methylanilino)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 25318828
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
4-[[(1S)-1-(8-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-2-methoxybenzonitrile
CID 135378345
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156

Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The IUPAC name of 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile (CID 135378340) is 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile is COc1cc(NCc2cc3cc(O)cc(Cl)c3[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
The InChIKey is JXIFMXOFYMYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-25-16-6-13(3-2-10(16)8-20)21-9-12-4-11-5-14(23)7-15(19)17(11)22-18(12)24/h2-7,21,23H,9H2,1H3,(H,22,24).
What are the key properties of 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile?
4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile has a molecular weight of 355.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-6-hydroxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 135378340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).