4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile

C11H6ClN3O2 — CID 69257904

IUPAC4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile
SMILESCc1c([N+](=O)[O-])ccc2ncc(C#N)c(Cl)c12
InChIInChI=1S/C11H6ClN3O2/c1-6-9(15(16)17)3-2-8-10(6)11(12)7(4-13)5-14-8/h2-3,5H,1H3
InChIKeyGLHCPQPBTGFLDI-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.98
Rot. Bonds1

About 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile

4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile (PubChem CID 69257904) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile
PubChem CID69257904
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile
SMILESCc1c([N+](=O)[O-])ccc2ncc(C#N)c(Cl)c12
InChIInChI=1S/C11H6ClN3O2/c1-6-9(15(16)17)3-2-8-10(6)11(12)7(4-13)5-14-8/h2-3,5H,1H3
InChIKeyGLHCPQPBTGFLDI-UHFFFAOYSA-N
XLogP2.98
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.98
H-Bond Donors ≤ 50
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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Related Compounds

3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
4-chloro-5-methylquinoline-3-carbonitrile
CID 134691913
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
CID 71425068
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
CID 10014828
4-amino-7-chloro-6-nitroquinoline-3-carbonitrile
CID 174425555
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
5-chloro-6-nitro-3H-quinazolin-4-one
CID 135813639
7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile
CID 86608813
4-chloro-6-(diethylamino)quinoline-3-carbonitrile
CID 63180357
4-chloro-3-nitroquinoline;ethane
CID 90799881

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile (CID 69257904) is 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile is Cc1c([N+](=O)[O-])ccc2ncc(C#N)c(Cl)c12.
What is the InChIKey of 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile?
The InChIKey is GLHCPQPBTGFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c1-6-9(15(16)17)3-2-8-10(6)11(12)7(4-13)5-14-8/h2-3,5H,1H3.
What are the key properties of 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile?
4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile has a molecular weight of 247.64 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 69257904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).