2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile

C16H16N4O4 — CID 133459187

IUPAC2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
SMILESCC1(CCNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)OCCO1
InChIInChI=1S/C16H16N4O4/c1-16(23-6-7-24-16)4-5-18-15-8-11(10-17)13-9-12(20(21)22)2-3-14(13)19-15/h2-3,8-9H,4-7H2,1H3,(H,18,19)
InChIKeyWUXULPDRVKOIAZ-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile

2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133459187) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133459187
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
SMILESCC1(CCNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)OCCO1
InChIInChI=1S/C16H16N4O4/c1-16(23-6-7-24-16)4-5-18-15-8-11(10-17)13-9-12(20(21)22)2-3-14(13)19-15/h2-3,8-9H,4-7H2,1H3,(H,18,19)
InChIKeyWUXULPDRVKOIAZ-UHFFFAOYSA-N
XLogP2.58
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133459088
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
CID 133439483
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 100894404
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[(4-cyclopropylmorpholin-2-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile (CID 133459187) is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile is CC1(CCNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)OCCO1.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is WUXULPDRVKOIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-16(23-6-7-24-16)4-5-18-15-8-11(10-17)13-9-12(20(21)22)2-3-14(13)19-15/h2-3,8-9H,4-7H2,1H3,(H,18,19).
What are the key properties of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile?
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133459187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).