2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile

C16H16N4O2 — CID 133398430

IUPAC2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
SMILESCN(CCC1CC1)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H16N4O2/c1-19(7-6-11-2-3-11)16-8-12(10-17)14-9-13(20(21)22)4-5-15(14)18-16/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyJPNIKXIQJBEHRA-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile

2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133398430) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133398430
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
SMILESCN(CCC1CC1)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H16N4O2/c1-19(7-6-11-2-3-11)16-8-12(10-17)14-9-13(20(21)22)4-5-15(14)18-16/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyJPNIKXIQJBEHRA-UHFFFAOYSA-N
XLogP3.25
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-Nitroquipazine
CID 5012
2-[1,4]Diazepan-1-yl-6-nitro-quinoline
CID 10445930
2-(3-Methyl-piperazin-1-yl)-6-nitro-quinoline
CID 44286607
6-Nitro-2-piperazin-1-yl-4-vinyl-quinoline
CID 44379685
4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline
CID 44379687
3-(3-Fluoro-propyl)-6-nitro-2-piperazin-1-yl-quinoline
CID 10336017
N*1*-(6-Nitro-quinolin-2-yl)-ethane-1,2-diamine
CID 43450811
6-Nitro-4-phenyl-2-piperazin-1-yl-quinoline
CID 44379683
4-Allyl-6-nitro-2-piperazin-1-yl-quinoline
CID 44379686
2-(4-Ethylpiperazin-1-yl)-6-nitroquinoline
CID 58646212
5-Methyl-6-nitro-2-piperazin-1-yl-quinoline
CID 10038872
2-(2-Methyl-piperazin-1-yl)-6-nitro-quinoline
CID 10107282

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile (CID 133398430) is 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile is CN(CCC1CC1)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is JPNIKXIQJBEHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19(7-6-11-2-3-11)16-8-12(10-17)14-9-13(20(21)22)4-5-15(14)18-16/h4-5,8-9,11H,2-3,6-7H2,1H3.
What are the key properties of 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropylethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).