4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile

C13H10ClN3O3 — CID 71425068

IUPAC4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1cc2ncc(C#N)c(Cl)c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3/c1-7(2)20-12-4-10-9(3-11(12)17(18)19)13(14)8(5-15)6-16-10/h3-4,6-7H,1-2H3
InChIKeyYYTBPNXBRRHQBI-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.46
Rot. Bonds3

About 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile

4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 71425068) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID71425068
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1cc2ncc(C#N)c(Cl)c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3/c1-7(2)20-12-4-10-9(3-11(12)17(18)19)13(14)8(5-15)6-16-10/h3-4,6-7H,1-2H3
InChIKeyYYTBPNXBRRHQBI-UHFFFAOYSA-N
XLogP3.46
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.46
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

4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
4-chloro-7-ethoxy-6-(1-hydroxyethylamino)quinoline-3-carbonitrile
CID 143338014
4-amino-7-chloro-6-nitroquinoline-3-carbonitrile
CID 174425555
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
CID 22466695
4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile
CID 69257904
4-chloro-6,7-dihydroxyquinoline-3-carbonitrile
CID 135742179
(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
CID 136614427
4,7-diamino-6-nitroquinoline-3-carbonitrile
CID 141088251
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile (CID 71425068) is 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile is CC(C)Oc1cc2ncc(C#N)c(Cl)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is YYTBPNXBRRHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-7(2)20-12-4-10-9(3-11(12)17(18)19)13(14)8(5-15)6-16-10/h3-4,6-7H,1-2H3.
What are the key properties of 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile?
4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 291.69 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 71425068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).