(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate

C17H9Cl3N2O4 — CID 5129890

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C17H9Cl3N2O4/c1-8-2-4-10-12(19)7-13(20)16(15(10)21-8)26-17(23)9-3-5-11(18)14(6-9)22(24)25/h2-7H,1H3
InChIKeyPKZYUHOJLRZLPZ-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.63
Rot. Bonds3

About (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate

(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate (PubChem CID 5129890) has the molecular formula C17H9Cl3N2O4 and a molecular weight of 411.63 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
PubChem CID5129890
Molecular FormulaC17H9Cl3N2O4
Molecular Weight411.63 g/mol
Exact Mass409.96
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C17H9Cl3N2O4/c1-8-2-4-10-12(19)7-13(20)16(15(10)21-8)26-17(23)9-3-5-11(18)14(6-9)22(24)25/h2-7H,1H3
InChIKeyPKZYUHOJLRZLPZ-UHFFFAOYSA-N
XLogP5.63
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
CID 4530817
(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
CID 4567220
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
(5,7-dichloro-2-methylquinolin-8-yl) 3,5-dimethoxy-4-methylbenzoate
CID 3921898
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 5137264
(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
CID 3896929
5,6-dichloro-2-methyl-8-nitroquinoline
CID 138490128
(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
CID 55335083
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
CID 31047836
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336836
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate (CID 5129890) is (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate is Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2n1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate?
The InChIKey is PKZYUHOJLRZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O4/c1-8-2-4-10-12(19)7-13(20)16(15(10)21-8)26-17(23)9-3-5-11(18)14(6-9)22(24)25/h2-7H,1H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate?
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate has a molecular weight of 411.63 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 5129890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).