ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate

C17H13ClFN3O5 — CID 10340567

IUPACethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc([N+](=O)[O-])cn2C)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C17H13ClFN3O5/c1-3-27-17(24)11-8-21(15-4-9(22(25)26)7-20(15)2)14-6-12(18)13(19)5-10(14)16(11)23/h4-8H,3H2,1-2H3
InChIKeyTYEBLAZSGOHOSO-UHFFFAOYSA-N
MW393.76 g/mol
LogP3.21
Rot. Bonds4

About ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate

ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 10340567) has the molecular formula C17H13ClFN3O5 and a molecular weight of 393.76 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
PubChem CID10340567
Molecular FormulaC17H13ClFN3O5
Molecular Weight393.76 g/mol
Exact Mass393.05
IUPAC Nameethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc([N+](=O)[O-])cn2C)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C17H13ClFN3O5/c1-3-27-17(24)11-8-21(15-4-9(22(25)26)7-20(15)2)14-6-12(18)13(19)5-10(14)16(11)23/h4-8H,3H2,1-2H3
InChIKeyTYEBLAZSGOHOSO-UHFFFAOYSA-N
XLogP3.21
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate
CID 124928066
7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 10406553
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 6-chloro-1-(5,7-dihydrofuro[3,4-b]pyrazin-3-yl)-7-fluoro-4-oxoquinoline-3-carboxylate
CID 156848080
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
CID 11740315

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate (CID 10340567) is ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc([N+](=O)[O-])cn2C)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is TYEBLAZSGOHOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O5/c1-3-27-17(24)11-8-21(15-4-9(22(25)26)7-20(15)2)14-6-12(18)13(19)5-10(14)16(11)23/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate?
ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 393.76 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10340567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).