methyl 3-isocyanatopyridine-4-carboxylate

C8H6N2O3 — CID 46909403

IUPACmethyl 3-isocyanatopyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1N=C=O
InChIInChI=1S/C8H6N2O3/c1-13-8(12)6-2-3-9-4-7(6)10-5-11/h2-4H,1H3
InChIKeyGMERDVBFCYZKGV-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.84
Rot. Bonds2

About methyl 3-isocyanatopyridine-4-carboxylate

methyl 3-isocyanatopyridine-4-carboxylate (PubChem CID 46909403) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is methyl 3-isocyanatopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-isocyanatopyridine-4-carboxylate
PubChem CID46909403
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Namemethyl 3-isocyanatopyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1N=C=O
InChIInChI=1S/C8H6N2O3/c1-13-8(12)6-2-3-9-4-7(6)10-5-11/h2-4H,1H3
InChIKeyGMERDVBFCYZKGV-UHFFFAOYSA-N
XLogP0.84
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 3-isocyanato-2-phenylbenzoate
CID 169355045
methyl 3-(ethenylamino)pyridine-4-carboxylate
CID 144656396
sodium 4-methoxycarbonylpyridine-3-sulfinate
CID 139269829
methyl 3-anilinopyridine-4-carboxylate
CID 14221935
methyl 4-amino-2-isocyanato-5-methoxybenzoate
CID 163648384
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanatopyridine-4-carboxylate?
The IUPAC name of methyl 3-isocyanatopyridine-4-carboxylate (CID 46909403) is methyl 3-isocyanatopyridine-4-carboxylate.
What is the SMILES notation for methyl 3-isocyanatopyridine-4-carboxylate?
The canonical SMILES for methyl 3-isocyanatopyridine-4-carboxylate is COC(=O)c1ccncc1N=C=O.
What is the InChIKey of methyl 3-isocyanatopyridine-4-carboxylate?
The InChIKey is GMERDVBFCYZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-13-8(12)6-2-3-9-4-7(6)10-5-11/h2-4H,1H3.
What are the key properties of methyl 3-isocyanatopyridine-4-carboxylate?
methyl 3-isocyanatopyridine-4-carboxylate has a molecular weight of 178.15 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanatopyridine-4-carboxylate is sourced from PubChem (CID 46909403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).