8-nitroisoquinoline-5-carbaldehyde

C10H6N2O3 — CID 165144248

IUPAC8-nitroisoquinoline-5-carbaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C10H6N2O3/c13-6-7-1-2-10(12(14)15)9-5-11-4-3-8(7)9/h1-6H
InChIKeyVJWMUDHVCRNDCK-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.96
Rot. Bonds2

About 8-nitroisoquinoline-5-carbaldehyde

8-nitroisoquinoline-5-carbaldehyde (PubChem CID 165144248) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 8-nitroisoquinoline-5-carbaldehyde.

Molecular Properties

Compound Name8-nitroisoquinoline-5-carbaldehyde
PubChem CID165144248
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name8-nitroisoquinoline-5-carbaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C10H6N2O3/c13-6-7-1-2-10(12(14)15)9-5-11-4-3-8(7)9/h1-6H
InChIKeyVJWMUDHVCRNDCK-UHFFFAOYSA-N
XLogP1.96
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
CID 170479276
N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine
CID 169474504
8-chloro-5-nitroisoquinoline
CID 53420876
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
8-imidazol-1-yl-5-nitroisoquinoline
CID 103143009
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
6-nitroisoquinoline-8-carbaldehyde
CID 118586845
5-nitroisoquinoline-8-sulfonamide
CID 103142769
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390

Frequently Asked Questions

What is the IUPAC name of 8-nitroisoquinoline-5-carbaldehyde?
The IUPAC name of 8-nitroisoquinoline-5-carbaldehyde (CID 165144248) is 8-nitroisoquinoline-5-carbaldehyde.
What is the SMILES notation for 8-nitroisoquinoline-5-carbaldehyde?
The canonical SMILES for 8-nitroisoquinoline-5-carbaldehyde is O=Cc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 8-nitroisoquinoline-5-carbaldehyde?
The InChIKey is VJWMUDHVCRNDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c13-6-7-1-2-10(12(14)15)9-5-11-4-3-8(7)9/h1-6H.
What are the key properties of 8-nitroisoquinoline-5-carbaldehyde?
8-nitroisoquinoline-5-carbaldehyde has a molecular weight of 202.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitroisoquinoline-5-carbaldehyde is sourced from PubChem (CID 165144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).