10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide

C16H12N4O4 — CID 57392388

IUPAC10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cc2c1n1c([n+]2[O-])-c2ccccc2CC1
InChIInChI=1S/C16H12N4O4/c17-15(21)12-7-10(20(23)24)8-13-14(12)18-6-5-9-3-1-2-4-11(9)16(18)19(13)22/h1-4,7-8H,5-6H2,(H2,17,21)
InChIKeyYZUUZEZGOIMVFI-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.50
Rot. Bonds2

About 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide

10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide (PubChem CID 57392388) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide.

Molecular Properties

Compound Name10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide
PubChem CID57392388
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cc2c1n1c([n+]2[O-])-c2ccccc2CC1
InChIInChI=1S/C16H12N4O4/c17-15(21)12-7-10(20(23)24)8-13-14(12)18-6-5-9-3-1-2-4-11(9)16(18)19(13)22/h1-4,7-8H,5-6H2,(H2,17,21)
InChIKeyYZUUZEZGOIMVFI-UHFFFAOYSA-N
XLogP1.50
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide?
The IUPAC name of 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide (CID 57392388) is 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide.
What is the SMILES notation for 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide?
The canonical SMILES for 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide is NC(=O)c1cc([N+](=O)[O-])cc2c1n1c([n+]2[O-])-c2ccccc2CC1.
What is the InChIKey of 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide?
The InChIKey is YZUUZEZGOIMVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c17-15(21)12-7-10(20(23)24)8-13-14(12)18-6-5-9-3-1-2-4-11(9)16(18)19(13)22/h1-4,7-8H,5-6H2,(H2,17,21).
What are the key properties of 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide?
10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide has a molecular weight of 324.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitro-12-oxido-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium-8-carboxamide is sourced from PubChem (CID 57392388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).