(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid

C7H6ClFN2O2 — CID 87649472

IUPAC(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(Cl)ncc1F
InChIInChI=1S/C7H6ClFN2O2/c1-11(7(12)13)5-2-6(8)10-3-4(5)9/h2-3H,1H3,(H,12,13)
InChIKeyWHMWSTPXLGKUHW-UHFFFAOYSA-N
MW204.59 g/mol
LogP1.99
Rot. Bonds1

About (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid

(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid (PubChem CID 87649472) has the molecular formula C7H6ClFN2O2 and a molecular weight of 204.59 g/mol. Its IUPAC name is (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid.

Molecular Properties

Compound Name(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid
PubChem CID87649472
Molecular FormulaC7H6ClFN2O2
Molecular Weight204.59 g/mol
Exact Mass204.01
IUPAC Name(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(Cl)ncc1F
InChIInChI=1S/C7H6ClFN2O2/c1-11(7(12)13)5-2-6(8)10-3-4(5)9/h2-3H,1H3,(H,12,13)
InChIKeyWHMWSTPXLGKUHW-UHFFFAOYSA-N
XLogP1.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.59
LogP ≤ 51.99
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-5-fluoro-4-pyridinyl)-methylcarbamic acid?
The IUPAC name of (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid (CID 87649472) is (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid.
What is the SMILES notation for (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid?
The canonical SMILES for (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid is CN(C(=O)O)c1cc(Cl)ncc1F.
What is the InChIKey of (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid?
The InChIKey is WHMWSTPXLGKUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2O2/c1-11(7(12)13)5-2-6(8)10-3-4(5)9/h2-3H,1H3,(H,12,13).
What are the key properties of (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid?
(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid has a molecular weight of 204.59 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid is sourced from PubChem (CID 87649472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).