4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid

C14H13N3O4 — CID 59585256

IUPAC4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccnc(C(=O)O)c1)OCc1cccnc1
InChIInChI=1S/C14H13N3O4/c18-13(19)12-6-10(3-5-16-12)8-17-14(20)21-9-11-2-1-4-15-7-11/h1-7H,8-9H2,(H,17,20)(H,18,19)
InChIKeyCLAIKBYBGRYLCK-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.60
Rot. Bonds5

About 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid

4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 59585256) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid
PubChem CID59585256
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccnc(C(=O)O)c1)OCc1cccnc1
InChIInChI=1S/C14H13N3O4/c18-13(19)12-6-10(3-5-16-12)8-17-14(20)21-9-11-2-1-4-15-7-11/h1-7H,8-9H2,(H,17,20)(H,18,19)
InChIKeyCLAIKBYBGRYLCK-UHFFFAOYSA-N
XLogP1.60
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid (CID 59585256) is 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid is O=C(NCc1ccnc(C(=O)O)c1)OCc1cccnc1.
What is the InChIKey of 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is CLAIKBYBGRYLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-13(19)12-6-10(3-5-16-12)8-17-14(20)21-9-11-2-1-4-15-7-11/h1-7H,8-9H2,(H,17,20)(H,18,19).
What are the key properties of 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid?
4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-3-ylmethoxycarbonylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59585256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).