ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate

C18H14BrN3O4 — CID 67513823

IUPACethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c([N+](=O)[O-])cnc3cc(Br)ccc23)c1
InChIInChI=1S/C18H14BrN3O4/c1-2-26-18(23)11-4-3-5-13(8-11)21-17-14-7-6-12(19)9-15(14)20-10-16(17)22(24)25/h3-10H,2H2,1H3,(H,20,21)
InChIKeyBUAZFBVASRCMGW-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.83
Rot. Bonds5

About ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate

ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate (PubChem CID 67513823) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
PubChem CID67513823
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Nameethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c([N+](=O)[O-])cnc3cc(Br)ccc23)c1
InChIInChI=1S/C18H14BrN3O4/c1-2-26-18(23)11-4-3-5-13(8-11)21-17-14-7-6-12(19)9-15(14)20-10-16(17)22(24)25/h3-10H,2H2,1H3,(H,20,21)
InChIKeyBUAZFBVASRCMGW-UHFFFAOYSA-N
XLogP4.83
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.83
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

ethyl 3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-nitroquinolin-4-yl]amino]benzoate
CID 67517922
[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
CID 173202822
3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
CID 66619878
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate
CID 67514120
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate (CID 67513823) is ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2c([N+](=O)[O-])cnc3cc(Br)ccc23)c1.
What is the InChIKey of ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate?
The InChIKey is BUAZFBVASRCMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c1-2-26-18(23)11-4-3-5-13(8-11)21-17-14-7-6-12(19)9-15(14)20-10-16(17)22(24)25/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate?
ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate has a molecular weight of 416.23 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 67513823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).