methyl 4-tert-butyl-3,5-diisocyanatobenzoate

C14H14N2O4 — CID 163706927

IUPACmethyl 4-tert-butyl-3,5-diisocyanatobenzoate
SMILESCOC(=O)c1cc(N=C=O)c(C(C)(C)C)c(N=C=O)c1
InChIInChI=1S/C14H14N2O4/c1-14(2,3)12-10(15-7-17)5-9(13(19)20-4)6-11(12)16-8-18/h5-6H,1-4H3
InChIKeyKFWPPSDSLRQUSU-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-tert-butyl-3,5-diisocyanatobenzoate

methyl 4-tert-butyl-3,5-diisocyanatobenzoate (PubChem CID 163706927) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 4-tert-butyl-3,5-diisocyanatobenzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3,5-diisocyanatobenzoate
PubChem CID163706927
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 4-tert-butyl-3,5-diisocyanatobenzoate
SMILESCOC(=O)c1cc(N=C=O)c(C(C)(C)C)c(N=C=O)c1
InChIInChI=1S/C14H14N2O4/c1-14(2,3)12-10(15-7-17)5-9(13(19)20-4)6-11(12)16-8-18/h5-6H,1-4H3
InChIKeyKFWPPSDSLRQUSU-UHFFFAOYSA-N
XLogP2.71
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 4-isocyanatodibenzo-p-dioxin-2-carboxylate
CID 169354391
methyl 3-isocyanato-5-(methylcarbamoyl)benzoate
CID 54074344
methyl 3-isocyanatobenzoate
CID 2733366
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 4-amino-2-isocyanato-5-methoxybenzoate
CID 163648384
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
CID 4152950

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3,5-diisocyanatobenzoate?
The IUPAC name of methyl 4-tert-butyl-3,5-diisocyanatobenzoate (CID 163706927) is methyl 4-tert-butyl-3,5-diisocyanatobenzoate.
What is the SMILES notation for methyl 4-tert-butyl-3,5-diisocyanatobenzoate?
The canonical SMILES for methyl 4-tert-butyl-3,5-diisocyanatobenzoate is COC(=O)c1cc(N=C=O)c(C(C)(C)C)c(N=C=O)c1.
What is the InChIKey of methyl 4-tert-butyl-3,5-diisocyanatobenzoate?
The InChIKey is KFWPPSDSLRQUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(2,3)12-10(15-7-17)5-9(13(19)20-4)6-11(12)16-8-18/h5-6H,1-4H3.
What are the key properties of methyl 4-tert-butyl-3,5-diisocyanatobenzoate?
methyl 4-tert-butyl-3,5-diisocyanatobenzoate has a molecular weight of 274.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3,5-diisocyanatobenzoate is sourced from PubChem (CID 163706927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).