N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide

C18H19N2O3+ — CID 164970114

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide
SMILESO=C1C=c2cc(C(=O)NCCC3=CCCCC3)ccc2=[NH+]C1=O
InChIInChI=1S/C18H18N2O3/c21-16-11-14-10-13(6-7-15(14)20-18(16)23)17(22)19-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,19,22)/p+1
InChIKeyCZUXCBLQNXSIOZ-UHFFFAOYSA-O
MW311.36 g/mol
LogP-1.10
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide (PubChem CID 164970114) has the molecular formula C18H19N2O3+ and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide
PubChem CID164970114
Molecular FormulaC18H19N2O3+
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide
SMILESO=C1C=c2cc(C(=O)NCCC3=CCCCC3)ccc2=[NH+]C1=O
InChIInChI=1S/C18H18N2O3/c21-16-11-14-10-13(6-7-15(14)20-18(16)23)17(22)19-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,19,22)/p+1
InChIKeyCZUXCBLQNXSIOZ-UHFFFAOYSA-O
XLogP-1.10
TPSA77.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide (CID 164970114) is N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide is O=C1C=c2cc(C(=O)NCCC3=CCCCC3)ccc2=[NH+]C1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide?
The InChIKey is CZUXCBLQNXSIOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O3/c21-16-11-14-10-13(6-7-15(14)20-18(16)23)17(22)19-9-8-12-4-2-1-3-5-12/h4,6-7,10-11H,1-3,5,8-9H2,(H,19,22)/p+1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide has a molecular weight of 311.36 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,3-dioxoquinolin-1-ium-6-carboxamide is sourced from PubChem (CID 164970114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).