carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid

C13H9ClN2O4 — CID 87551051

IUPACcarboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid
SMILESO=C(O)N(C(=O)O)c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C13H9ClN2O4/c14-11-10(16(12(17)18)13(19)20)7-6-9(15-11)8-4-2-1-3-5-8/h1-7H,(H,17,18)(H,19,20)
InChIKeyANYGUDKDASZSIU-UHFFFAOYSA-N
MW292.68 g/mol
LogP3.56
Rot. Bonds2

About carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid

carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid (PubChem CID 87551051) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid.

Molecular Properties

Compound Namecarboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid
PubChem CID87551051
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Namecarboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid
SMILESO=C(O)N(C(=O)O)c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C13H9ClN2O4/c14-11-10(16(12(17)18)13(19)20)7-6-9(15-11)8-4-2-1-3-5-8/h1-7H,(H,17,18)(H,19,20)
InChIKeyANYGUDKDASZSIU-UHFFFAOYSA-N
XLogP3.56
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid?
The IUPAC name of carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid (CID 87551051) is carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid.
What is the SMILES notation for carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid?
The canonical SMILES for carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid is O=C(O)N(C(=O)O)c1ccc(-c2ccccc2)nc1Cl.
What is the InChIKey of carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid?
The InChIKey is ANYGUDKDASZSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c14-11-10(16(12(17)18)13(19)20)7-6-9(15-11)8-4-2-1-3-5-8/h1-7H,(H,17,18)(H,19,20).
What are the key properties of carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid?
carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid has a molecular weight of 292.68 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(2-chloro-6-phenyl-3-pyridinyl)carbamic acid is sourced from PubChem (CID 87551051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).