4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate

C12H13N3O4 — CID 110169121

IUPAC4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate
SMILESCOc1cc2[nH]c(=O)c(C#N)c(N)c2cc1OC.O
InChIInChI=1S/C12H11N3O3.H2O/c1-17-9-3-6-8(4-10(9)18-2)15-12(16)7(5-13)11(6)14;/h3-4H,1-2H3,(H3,14,15,16);1H2
InChIKeyDALJHCDDLCEXSH-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.17
Rot. Bonds2

About 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate

4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate (PubChem CID 110169121) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate.

Molecular Properties

Compound Name4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate
PubChem CID110169121
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate
SMILESCOc1cc2[nH]c(=O)c(C#N)c(N)c2cc1OC.O
InChIInChI=1S/C12H11N3O3.H2O/c1-17-9-3-6-8(4-10(9)18-2)15-12(16)7(5-13)11(6)14;/h3-4H,1-2H3,(H3,14,15,16);1H2
InChIKeyDALJHCDDLCEXSH-UHFFFAOYSA-N
XLogP0.17
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5,6-dimethoxy-1H-indole-3-carbonitrile
CID 156876776
6-chloro-4-hydroxy-7-methoxy-2-oxo-1H-quinoline-3-carbonitrile
CID 134987165
4-amino-6,7-dimethoxy-3-morpholin-4-yl-1H-quinolin-2-one
CID 110169094
6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789848
3-fluoro-6,7-dimethoxy-4-methyl-1H-quinolin-2-one
CID 141228564
7-methoxy-2-oxo-4-phenyl-1H-quinoline-3-carbonitrile
CID 86683080
6,7-dimethoxy-2-methyl-1H-quinolin-4-one;hydrochloride
CID 91665124
6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one
CID 15430356
8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] acetate
CID 169394543
5,6-dimethoxy-2-pyridin-2-yl-1H-indole-3-carbonitrile
CID 71833050

Frequently Asked Questions

What is the IUPAC name of 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate?
The IUPAC name of 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate (CID 110169121) is 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate.
What is the SMILES notation for 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate?
The canonical SMILES for 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate is COc1cc2[nH]c(=O)c(C#N)c(N)c2cc1OC.O.
What is the InChIKey of 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate?
The InChIKey is DALJHCDDLCEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3.H2O/c1-17-9-3-6-8(4-10(9)18-2)15-12(16)7(5-13)11(6)14;/h3-4H,1-2H3,(H3,14,15,16);1H2.
What are the key properties of 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate?
4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate has a molecular weight of 263.25 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonitrile;hydrate is sourced from PubChem (CID 110169121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).