5-nitrobenzo[h]isoquinoline-8-carboxylate

C14H7N2O4- — CID 171664083

IUPAC5-nitrobenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccncc12
InChIInChI=1S/C14H8N2O4/c17-14(18)8-1-2-10-9(5-8)6-13(16(19)20)11-3-4-15-7-12(10)11/h1-7H,(H,17,18)/p-1
InChIKeyDOAPWDBRTVMPPO-UHFFFAOYSA-M
MW267.22 g/mol
LogP1.66
Rot. Bonds2

About 5-nitrobenzo[h]isoquinoline-8-carboxylate

5-nitrobenzo[h]isoquinoline-8-carboxylate (PubChem CID 171664083) has the molecular formula C14H7N2O4- and a molecular weight of 267.22 g/mol. Its IUPAC name is 5-nitrobenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Name5-nitrobenzo[h]isoquinoline-8-carboxylate
PubChem CID171664083
Molecular FormulaC14H7N2O4-
Molecular Weight267.22 g/mol
Exact Mass267.04
IUPAC Name5-nitrobenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccncc12
InChIInChI=1S/C14H8N2O4/c17-14(18)8-1-2-10-9(5-8)6-13(16(19)20)11-3-4-15-7-12(10)11/h1-7H,(H,17,18)/p-1
InChIKeyDOAPWDBRTVMPPO-UHFFFAOYSA-M
XLogP1.66
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-nitrobenzo[h]isoquinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate
CID 137464031
8-chloro-5-nitroisoquinoline
CID 53420876
6-nitro-3,4-dihydro-1H-1,8-phenanthrolin-2-one
CID 166091414
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
azanium 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 53241016
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
4-tert-butyl-3-nitropyridine
CID 59463874
5-nitroisoquinoline-8-sulfonamide
CID 103142769
5-chloro-7-nitroisoquinolin-8-amine
CID 51000266
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of 5-nitrobenzo[h]isoquinoline-8-carboxylate (CID 171664083) is 5-nitrobenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for 5-nitrobenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for 5-nitrobenzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccncc12.
What is the InChIKey of 5-nitrobenzo[h]isoquinoline-8-carboxylate?
The InChIKey is DOAPWDBRTVMPPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8N2O4/c17-14(18)8-1-2-10-9(5-8)6-13(16(19)20)11-3-4-15-7-12(10)11/h1-7H,(H,17,18)/p-1.
What are the key properties of 5-nitrobenzo[h]isoquinoline-8-carboxylate?
5-nitrobenzo[h]isoquinoline-8-carboxylate has a molecular weight of 267.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 171664083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).