N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide

C20H19N3O4 — CID 4083397

IUPACN-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
SMILESCc1cc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2cc1C
InChIInChI=1S/C20H19N3O4/c1-12-8-16-10-15(20(25)22-18(16)9-13(12)2)6-7-21-19(24)14-4-3-5-17(11-14)23(26)27/h3-5,8-11H,6-7H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGYCARQRQTJZMGN-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.03
Rot. Bonds5

About N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide

N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide (PubChem CID 4083397) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
PubChem CID4083397
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
SMILESCc1cc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2cc1C
InChIInChI=1S/C20H19N3O4/c1-12-8-16-10-15(20(25)22-18(16)9-13(12)2)6-7-21-19(24)14-4-3-5-17(11-14)23(26)27/h3-5,8-11H,6-7H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGYCARQRQTJZMGN-UHFFFAOYSA-N
XLogP3.03
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide (CID 4083397) is N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide is Cc1cc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2cc1C.
What is the InChIKey of N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
The InChIKey is GYCARQRQTJZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-8-16-10-15(20(25)22-18(16)9-13(12)2)6-7-21-19(24)14-4-3-5-17(11-14)23(26)27/h3-5,8-11H,6-7H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide?
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide has a molecular weight of 365.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4083397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).