3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide

C18H20N4O4 — CID 122277359

IUPAC3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCCn2nc3c(cc2=O)CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O4/c1-12-10-14(6-7-16(12)22(25)26)18(24)19-8-9-21-17(23)11-13-4-2-3-5-15(13)20-21/h6-7,10-11H,2-5,8-9H2,1H3,(H,19,24)
InChIKeyXETGSPFCUSZHJY-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.77
Rot. Bonds5

About 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide

3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide (PubChem CID 122277359) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
PubChem CID122277359
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
SMILESCc1cc(C(=O)NCCn2nc3c(cc2=O)CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O4/c1-12-10-14(6-7-16(12)22(25)26)18(24)19-8-9-21-17(23)11-13-4-2-3-5-15(13)20-21/h6-7,10-11H,2-5,8-9H2,1H3,(H,19,24)
InChIKeyXETGSPFCUSZHJY-UHFFFAOYSA-N
XLogP1.77
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methyl-4-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280625
3,4-dimethyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277173
3-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277171
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280423
4-fluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277170
2-(4-nitrophenyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]acetamide
CID 122280460
N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]benzamide
CID 46961824
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 122277380
5-bromo-2-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277460
4-cyano-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277293
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 90615189
2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide (CID 122277359) is 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide is Cc1cc(C(=O)NCCn2nc3c(cc2=O)CCCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide?
The InChIKey is XETGSPFCUSZHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12-10-14(6-7-16(12)22(25)26)18(24)19-8-9-21-17(23)11-13-4-2-3-5-15(13)20-21/h6-7,10-11H,2-5,8-9H2,1H3,(H,19,24).
What are the key properties of 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide?
3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide has a molecular weight of 356.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 122277359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).