2-isocyanato-N-(pyridin-3-ylmethyl)benzamide

C14H11N3O2 — CID 169352552

IUPAC2-isocyanato-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C=Nc1ccccc1C(=O)NCc1cccnc1
InChIInChI=1S/C14H11N3O2/c18-10-17-13-6-2-1-5-12(13)14(19)16-9-11-4-3-7-15-8-11/h1-8H,9H2,(H,16,19)
InChIKeyOOXHPCPYFWKNKG-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.98
Rot. Bonds4

About 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide

2-isocyanato-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 169352552) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-isocyanato-N-(pyridin-3-ylmethyl)benzamide
PubChem CID169352552
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-isocyanato-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C=Nc1ccccc1C(=O)NCc1cccnc1
InChIInChI=1S/C14H11N3O2/c18-10-17-13-6-2-1-5-12(13)14(19)16-9-11-4-3-7-15-8-11/h1-8H,9H2,(H,16,19)
InChIKeyOOXHPCPYFWKNKG-UHFFFAOYSA-N
XLogP1.98
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
2-fluoro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 107358424
2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 4244473
2-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 4670957
2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986089
3-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 110852100
5-chloro-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 2995794
2-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
CID 79883496
2-(pyridin-3-ylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 19154891
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide (CID 169352552) is 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide is O=C=Nc1ccccc1C(=O)NCc1cccnc1.
What is the InChIKey of 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is OOXHPCPYFWKNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-10-17-13-6-2-1-5-12(13)14(19)16-9-11-4-3-7-15-8-11/h1-8H,9H2,(H,16,19).
What are the key properties of 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide?
2-isocyanato-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 253.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 169352552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).