5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid

C14H12IN3O3 — CID 81090851

IUPAC5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)Nc1ccccc1I
InChIInChI=1S/C14H12IN3O3/c15-10-3-1-2-4-11(10)18-14(21)17-8-9-5-6-12(13(19)20)16-7-9/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyNGZHGZGHEGUJEM-UHFFFAOYSA-N
MW397.17 g/mol
LogP2.71
Rot. Bonds4

About 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid

5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 81090851) has the molecular formula C14H12IN3O3 and a molecular weight of 397.17 g/mol. Its IUPAC name is 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
PubChem CID81090851
Molecular FormulaC14H12IN3O3
Molecular Weight397.17 g/mol
Exact Mass396.99
IUPAC Name5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)nc1)Nc1ccccc1I
InChIInChI=1S/C14H12IN3O3/c15-10-3-1-2-4-11(10)18-14(21)17-8-9-5-6-12(13(19)20)16-7-9/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyNGZHGZGHEGUJEM-UHFFFAOYSA-N
XLogP2.71
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 4118863
5-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81089954
5-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095291
5-[[(1-methylpyrazol-4-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095436
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-iodophenyl)urea
CID 108868945
5-[[[(2R)-2-aminopropanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81100486
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905
5-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 106238714

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid (CID 81090851) is 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)nc1)Nc1ccccc1I.
What is the InChIKey of 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is NGZHGZGHEGUJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O3/c15-10-3-1-2-4-11(10)18-14(21)17-8-9-5-6-12(13(19)20)16-7-9/h1-7H,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid?
5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 397.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-iodophenyl)carbamoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81090851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).