6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid

C11H13ClN2O4 — CID 53403787

IUPAC6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-6(9(15)16)4-5-7(12)13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
InChIKeyVTQPHEBAPHGVEQ-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.78
Rot. Bonds2

About 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid

6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid (PubChem CID 53403787) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid
PubChem CID53403787
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-6(9(15)16)4-5-7(12)13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
InChIKeyVTQPHEBAPHGVEQ-UHFFFAOYSA-N
XLogP2.78
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid (CID 53403787) is 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid?
The InChIKey is VTQPHEBAPHGVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-8-6(9(15)16)4-5-7(12)13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17).
What are the key properties of 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid?
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid has a molecular weight of 272.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53403787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).