6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide

C17H12N4O3 — CID 21143865

IUPAC6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide
SMILESCn1c2ccccc2n2c(=O)c3cc([NH+]([O-])O)ccc3c(C#N)c12
InChIInChI=1S/C17H12N4O3/c1-19-14-4-2-3-5-15(14)20-16(19)13(9-18)11-7-6-10(21(23)24)8-12(11)17(20)22/h2-8,21,23H,1H3
InChIKeyDVRBPRIEOMMJFS-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.22
Rot. Bonds1

About 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide

6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide (PubChem CID 21143865) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide.

Molecular Properties

Compound Name6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide
PubChem CID21143865
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide
SMILESCn1c2ccccc2n2c(=O)c3cc([NH+]([O-])O)ccc3c(C#N)c12
InChIInChI=1S/C17H12N4O3/c1-19-14-4-2-3-5-15(14)20-16(19)13(9-18)11-7-6-10(21(23)24)8-12(11)17(20)22/h2-8,21,23H,1H3
InChIKeyDVRBPRIEOMMJFS-UHFFFAOYSA-N
XLogP1.22
TPSA97.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-cyano-N-hydroxy-1-oxo-2-(1-phenylethyl)isoquinolin-7-amine oxide
CID 21143795
10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile
CID 2321400
8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
CID 23931103
10-nitro-5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carbonitrile
CID 10860531
3,10-dimethyl-4-oxopyrimido[1,2-a]benzimidazole-2-carbonitrile
CID 142193038
4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile
CID 136666263
16-oxo-8-phenacyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
CID 11840800
5-[(2S)-2-anilino-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 53322562
9-methyl-1,3-diphenylcarbazole-2-carbonitrile
CID 3563048
2-(3-cyano-2-methylindol-1-yl)acetate
CID 6957155
6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-methoxy-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 137178260
1,3-dimethyl-6-oxopyrido[1,2-a]quinazoline-4-carbonitrile
CID 2310771

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide?
The IUPAC name of 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide (CID 21143865) is 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide.
What is the SMILES notation for 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide?
The canonical SMILES for 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide is Cn1c2ccccc2n2c(=O)c3cc([NH+]([O-])O)ccc3c(C#N)c12.
What is the InChIKey of 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide?
The InChIKey is DVRBPRIEOMMJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-19-14-4-2-3-5-15(14)20-16(19)13(9-18)11-7-6-10(21(23)24)8-12(11)17(20)22/h2-8,21,23H,1H3.
What are the key properties of 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide?
6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide has a molecular weight of 320.31 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-hydroxy-5-methyl-11-oxobenzimidazolo[1,2-b]isoquinolin-9-amine oxide is sourced from PubChem (CID 21143865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).