ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate

C18H13F2N3O4 — CID 134362734

IUPACethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate
SMILESCCOC(=O)c1cccc(Nc2ccnc3cc(F)cc(F)c23)c1[N+](=O)[O-]
InChIInChI=1S/C18H13F2N3O4/c1-2-27-18(24)11-4-3-5-14(17(11)23(25)26)22-13-6-7-21-15-9-10(19)8-12(20)16(13)15/h3-9H,2H2,1H3,(H,21,22)
InChIKeyMNCUTTVKEHASML-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.34
Rot. Bonds5

About ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate

ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate (PubChem CID 134362734) has the molecular formula C18H13F2N3O4 and a molecular weight of 373.32 g/mol. Its IUPAC name is ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate
PubChem CID134362734
Molecular FormulaC18H13F2N3O4
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Nameethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate
SMILESCCOC(=O)c1cccc(Nc2ccnc3cc(F)cc(F)c23)c1[N+](=O)[O-]
InChIInChI=1S/C18H13F2N3O4/c1-2-27-18(24)11-4-3-5-14(17(11)23(25)26)22-13-6-7-21-15-9-10(19)8-12(20)16(13)15/h3-9H,2H2,1H3,(H,21,22)
InChIKeyMNCUTTVKEHASML-UHFFFAOYSA-N
XLogP4.34
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.34
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

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CID 51358457
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CID 22537681
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
CID 133435286
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
butyl 3-fluoro-2-nitrobenzoate
CID 121300251

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate?
The IUPAC name of ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate (CID 134362734) is ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate?
The canonical SMILES for ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate is CCOC(=O)c1cccc(Nc2ccnc3cc(F)cc(F)c23)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate?
The InChIKey is MNCUTTVKEHASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O4/c1-2-27-18(24)11-4-3-5-14(17(11)23(25)26)22-13-6-7-21-15-9-10(19)8-12(20)16(13)15/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate?
ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate has a molecular weight of 373.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5,7-difluoroquinolin-4-yl)amino]-2-nitrobenzoate is sourced from PubChem (CID 134362734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).