(2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid

C12H10ClFN2O2 — CID 87166237

IUPAC(2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-2-16(12(17)18)10-5-7-3-4-8(14)6-9(7)15-11(10)13/h3-6H,2H2,1H3,(H,17,18)
InChIKeyRGMKTIIAEASODJ-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.53
Rot. Bonds2

About (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid

(2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid (PubChem CID 87166237) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid.

Molecular Properties

Compound Name(2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid
PubChem CID87166237
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name(2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-2-16(12(17)18)10-5-7-3-4-8(14)6-9(7)15-11(10)13/h3-6H,2H2,1H3,(H,17,18)
InChIKeyRGMKTIIAEASODJ-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid?
The IUPAC name of (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid (CID 87166237) is (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid.
What is the SMILES notation for (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid?
The canonical SMILES for (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid is CCN(C(=O)O)c1cc2ccc(F)cc2nc1Cl.
What is the InChIKey of (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid?
The InChIKey is RGMKTIIAEASODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-16(12(17)18)10-5-7-3-4-8(14)6-9(7)15-11(10)13/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid?
(2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid has a molecular weight of 268.68 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid is sourced from PubChem (CID 87166237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).