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

C13H11N3O6 — CID 70462883

IUPAC(7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESNc1cc2c(cc1[N+](=O)[O-])c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C13H11N3O6/c14-8-4-9-7(3-10(8)16(20)21)12(17)11(22-13(18)19)5-15(9)6-1-2-6/h3-6H,1-2,14H2,(H,18,19)
InChIKeyGEGJAXVJPGPZMO-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.88
Rot. Bonds3

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

(7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate (PubChem CID 70462883) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
PubChem CID70462883
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name(7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESNc1cc2c(cc1[N+](=O)[O-])c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C13H11N3O6/c14-8-4-9-7(3-10(8)16(20)21)12(17)11(22-13(18)19)5-15(9)6-1-2-6/h3-6H,1-2,14H2,(H,18,19)
InChIKeyGEGJAXVJPGPZMO-UHFFFAOYSA-N
XLogP1.88
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-1-cyclopropyl-7-nitro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70458067
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-7-(3,5-dimethylpyrazol-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70463064
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
(1-cyclopropyl-4-oxo-7-piperazin-1-ylquinolin-3-yl) hydrogen carbonate
CID 70447645
ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
CID 11740315
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 10092266

Frequently Asked Questions

What is the IUPAC name of (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
The IUPAC name of (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate (CID 70462883) is (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate is Nc1cc2c(cc1[N+](=O)[O-])c(=O)c(OC(=O)O)cn2C1CC1.
What is the InChIKey of (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
The InChIKey is GEGJAXVJPGPZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c14-8-4-9-7(3-10(8)16(20)21)12(17)11(22-13(18)19)5-15(9)6-1-2-6/h3-6H,1-2,14H2,(H,18,19).
What are the key properties of (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate?
(7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate has a molecular weight of 305.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-1-cyclopropyl-6-nitro-4-oxoquinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 70462883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).