4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile

C13H11N3O4 — CID 126622193

IUPAC4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile
SMILESCC(C)Oc1cc2c(=O)[nH]cc([N+](=O)[O-])c2cc1C#N
InChIInChI=1S/C13H11N3O4/c1-7(2)20-12-4-10-9(3-8(12)5-14)11(16(18)19)6-15-13(10)17/h3-4,6-7H,1-2H3,(H,15,17)
InChIKeyFFDMVNZERQYJMR-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.10
Rot. Bonds3

About 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile

4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile (PubChem CID 126622193) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile
PubChem CID126622193
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile
SMILESCC(C)Oc1cc2c(=O)[nH]cc([N+](=O)[O-])c2cc1C#N
InChIInChI=1S/C13H11N3O4/c1-7(2)20-12-4-10-9(3-8(12)5-14)11(16(18)19)6-15-13(10)17/h3-4,6-7H,1-2H3,(H,15,17)
InChIKeyFFDMVNZERQYJMR-UHFFFAOYSA-N
XLogP2.10
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
CID 71425068
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
4-(difluoromethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
CID 130076538
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 144800132
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
CID 84659509
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile?
The IUPAC name of 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile (CID 126622193) is 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile?
The canonical SMILES for 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile is CC(C)Oc1cc2c(=O)[nH]cc([N+](=O)[O-])c2cc1C#N.
What is the InChIKey of 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile?
The InChIKey is FFDMVNZERQYJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-7(2)20-12-4-10-9(3-8(12)5-14)11(16(18)19)6-15-13(10)17/h3-4,6-7H,1-2H3,(H,15,17).
What are the key properties of 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile?
4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile has a molecular weight of 273.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxo-7-propan-2-yloxy-2H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 126622193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).