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

C14H11N5O2 — CID 133381634

IUPAC2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
SMILESCN(CCC#N)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H11N5O2/c1-18(6-2-5-15)14-7-10(9-16)12-8-11(19(20)21)3-4-13(12)17-14/h3-4,7-8H,2,6H2,1H3
InChIKeyFTHUMOPABRQWKU-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.36
Rot. Bonds4

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

2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133381634) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133381634
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
SMILESCN(CCC#N)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H11N5O2/c1-18(6-2-5-15)14-7-10(9-16)12-8-11(19(20)21)3-4-13(12)17-14/h3-4,7-8H,2,6H2,1H3
InChIKeyFTHUMOPABRQWKU-UHFFFAOYSA-N
XLogP2.36
TPSA106.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile (CID 133381634) is 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile is CN(CCC#N)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is FTHUMOPABRQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-18(6-2-5-15)14-7-10(9-16)12-8-11(19(20)21)3-4-13(12)17-14/h3-4,7-8H,2,6H2,1H3.
What are the key properties of 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile?
2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 281.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133381634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).