[amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate

C15H13N3O4 — CID 54280723

IUPAC[amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate
SMILESNC(=NC(=O)OCOC(=O)c1cccnc1)c1ccccc1
InChIInChI=1S/C15H13N3O4/c16-13(11-5-2-1-3-6-11)18-15(20)22-10-21-14(19)12-7-4-8-17-9-12/h1-9H,10H2,(H2,16,18,20)
InChIKeyYKPLSNBXDOKMCM-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.74
Rot. Bonds4

About [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate

[amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate (PubChem CID 54280723) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate
PubChem CID54280723
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name[amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate
SMILESNC(=NC(=O)OCOC(=O)c1cccnc1)c1ccccc1
InChIInChI=1S/C15H13N3O4/c16-13(11-5-2-1-3-6-11)18-15(20)22-10-21-14(19)12-7-4-8-17-9-12/h1-9H,10H2,(H2,16,18,20)
InChIKeyYKPLSNBXDOKMCM-UHFFFAOYSA-N
XLogP1.74
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-benzamido-2-oxoethyl) pyridine-3-carboxylate
CID 9413804
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
2-oxopropyl pyridine-3-carboxylate
CID 69192363
2-oxoethyl pyridine-3-carboxylate
CID 54542225
benzene;pyridine-3-carboxamide
CID 66766032
[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
CID 51031907
CID 51031907

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate?
The IUPAC name of [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate (CID 54280723) is [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate.
What is the SMILES notation for [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate?
The canonical SMILES for [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate is NC(=NC(=O)OCOC(=O)c1cccnc1)c1ccccc1.
What is the InChIKey of [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate?
The InChIKey is YKPLSNBXDOKMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c16-13(11-5-2-1-3-6-11)18-15(20)22-10-21-14(19)12-7-4-8-17-9-12/h1-9H,10H2,(H2,16,18,20).
What are the key properties of [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate?
[amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenyl)methylidene]carbamoyloxymethyl pyridine-3-carboxylate is sourced from PubChem (CID 54280723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).