methyl 3-(diethylamino)-4-isocyanatobenzoate

C13H16N2O3 — CID 169352498

IUPACmethyl 3-(diethylamino)-4-isocyanatobenzoate
SMILESCCN(CC)c1cc(C(=O)OC)ccc1N=C=O
InChIInChI=1S/C13H16N2O3/c1-4-15(5-2)12-8-10(13(17)18-3)6-7-11(12)14-9-16/h6-8H,4-5H2,1-3H3
InChIKeyWZKSRHRZPUEZIF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.29
Rot. Bonds5

About methyl 3-(diethylamino)-4-isocyanatobenzoate

methyl 3-(diethylamino)-4-isocyanatobenzoate (PubChem CID 169352498) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-(diethylamino)-4-isocyanatobenzoate.

Molecular Properties

Compound Namemethyl 3-(diethylamino)-4-isocyanatobenzoate
PubChem CID169352498
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3-(diethylamino)-4-isocyanatobenzoate
SMILESCCN(CC)c1cc(C(=O)OC)ccc1N=C=O
InChIInChI=1S/C13H16N2O3/c1-4-15(5-2)12-8-10(13(17)18-3)6-7-11(12)14-9-16/h6-8H,4-5H2,1-3H3
InChIKeyWZKSRHRZPUEZIF-UHFFFAOYSA-N
XLogP2.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.29
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 4-bromo-3-isocyanatobenzoate
CID 169352096
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
4-[[4-carbonochloridoyl-2-(diethylamino)phenyl]diazenyl]-3-(diethylamino)benzoyl chloride
CID 71512754
methyl 3-isocyanatobenzoate
CID 2733366
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
CID 145289554
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
CID 168637047
ethyl 3-iodo-4-isocyanatobenzoate
CID 169352327
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 4-tert-butyl-3,5-diisocyanatobenzoate
CID 163706927
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylamino)-4-isocyanatobenzoate?
The IUPAC name of methyl 3-(diethylamino)-4-isocyanatobenzoate (CID 169352498) is methyl 3-(diethylamino)-4-isocyanatobenzoate.
What is the SMILES notation for methyl 3-(diethylamino)-4-isocyanatobenzoate?
The canonical SMILES for methyl 3-(diethylamino)-4-isocyanatobenzoate is CCN(CC)c1cc(C(=O)OC)ccc1N=C=O.
What is the InChIKey of methyl 3-(diethylamino)-4-isocyanatobenzoate?
The InChIKey is WZKSRHRZPUEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-15(5-2)12-8-10(13(17)18-3)6-7-11(12)14-9-16/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-(diethylamino)-4-isocyanatobenzoate?
methyl 3-(diethylamino)-4-isocyanatobenzoate has a molecular weight of 248.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylamino)-4-isocyanatobenzoate is sourced from PubChem (CID 169352498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).