ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate

C19H16BrN3O4 — CID 155367892

IUPACethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H16BrN3O4/c1-3-27-19(24)15-10-21-16-7-5-12(20)8-14(16)18(15)22-17-9-13(23(25)26)6-4-11(17)2/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyFNVNEQXNFJYWKF-UHFFFAOYSA-N
MW430.26 g/mol
LogP5.13
Rot. Bonds5

About ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate

ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate (PubChem CID 155367892) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
PubChem CID155367892
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Nameethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H16BrN3O4/c1-3-27-19(24)15-10-21-16-7-5-12(20)8-14(16)18(15)22-17-9-13(23(25)26)6-4-11(17)2/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyFNVNEQXNFJYWKF-UHFFFAOYSA-N
XLogP5.13
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 55.13
H-Bond Donors ≤ 51
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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Related Compounds

3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
CID 23732315
ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258474
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001
ethyl 6-bromo-4-(diethylamino)quinoline-3-carboxylate
CID 46397800
ethyl 6-bromo-4-[(3-methoxycyclobutyl)amino]quinoline-3-carboxylate
CID 118500047

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate (CID 155367892) is ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate?
The InChIKey is FNVNEQXNFJYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-3-27-19(24)15-10-21-16-7-5-12(20)8-14(16)18(15)22-17-9-13(23(25)26)6-4-11(17)2/h4-10H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate?
ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate has a molecular weight of 430.26 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate is sourced from PubChem (CID 155367892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).