(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate

C13H9ClN2O6 — CID 70458067

IUPAC(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2cc([N+](=O)[O-])c(Cl)cc2c1=O
InChIInChI=1S/C13H9ClN2O6/c14-8-3-7-9(4-10(8)16(20)21)15(6-1-2-6)5-11(12(7)17)22-13(18)19/h3-6H,1-2H2,(H,18,19)
InChIKeyZEVSTUUELDTWDM-UHFFFAOYSA-N
MW324.68 g/mol
LogP2.95
Rot. Bonds3

About (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate

(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate (PubChem CID 70458067) has the molecular formula C13H9ClN2O6 and a molecular weight of 324.68 g/mol. Its IUPAC name is (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
PubChem CID70458067
Molecular FormulaC13H9ClN2O6
Molecular Weight324.68 g/mol
Exact Mass324.01
IUPAC Name(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2cc([N+](=O)[O-])c(Cl)cc2c1=O
InChIInChI=1S/C13H9ClN2O6/c14-8-3-7-9(4-10(8)16(20)21)15(6-1-2-6)5-11(12(7)17)22-13(18)19/h3-6H,1-2H2,(H,18,19)
InChIKeyZEVSTUUELDTWDM-UHFFFAOYSA-N
XLogP2.95
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 52.95
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

(7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462883
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
(7-chloro-1-cyclopropyl-8-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70473106
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70463064
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
(1-cyclopropyl-4-oxo-7-piperazin-1-ylquinolin-3-yl) hydrogen carbonate
CID 70447645
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
The IUPAC name of (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate (CID 70458067) is (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2cc([N+](=O)[O-])c(Cl)cc2c1=O.
What is the InChIKey of (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
The InChIKey is ZEVSTUUELDTWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O6/c14-8-3-7-9(4-10(8)16(20)21)15(6-1-2-6)5-11(12(7)17)22-13(18)19/h3-6H,1-2H2,(H,18,19).
What are the key properties of (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate has a molecular weight of 324.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 70458067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).