methyl N-(4-isocyanato-2-methoxyphenyl)carbamate

C10H10N2O4 — CID 169354298

IUPACmethyl N-(4-isocyanato-2-methoxyphenyl)carbamate
SMILESCOC(=O)Nc1ccc(N=C=O)cc1OC
InChIInChI=1S/C10H10N2O4/c1-15-9-5-7(11-6-13)3-4-8(9)12-10(14)16-2/h3-5H,1-2H3,(H,12,14)
InChIKeyLOJWCTLQDYAXKE-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.84
Rot. Bonds3

About methyl N-(4-isocyanato-2-methoxyphenyl)carbamate

methyl N-(4-isocyanato-2-methoxyphenyl)carbamate (PubChem CID 169354298) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl N-(4-isocyanato-2-methoxyphenyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-isocyanato-2-methoxyphenyl)carbamate
PubChem CID169354298
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl N-(4-isocyanato-2-methoxyphenyl)carbamate
SMILESCOC(=O)Nc1ccc(N=C=O)cc1OC
InChIInChI=1S/C10H10N2O4/c1-15-9-5-7(11-6-13)3-4-8(9)12-10(14)16-2/h3-5H,1-2H3,(H,12,14)
InChIKeyLOJWCTLQDYAXKE-UHFFFAOYSA-N
XLogP1.84
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

N-(4-isocyanato-2-methoxyphenyl)butanamide
CID 169353525
CID 87920580
CID 87920580
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
(5-isocyanato-2-methylphenyl) N-[2-[(5-isocyanato-2-methylphenoxy)carbonylamino]oxiran-2-yl]carbamate
CID 88807543
2-cyclohexyl-4-isocyanato-1-methoxybenzene
CID 83918542
N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide
CID 169353154
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-isocyanato-2-methoxyphenyl)carbamate?
The IUPAC name of methyl N-(4-isocyanato-2-methoxyphenyl)carbamate (CID 169354298) is methyl N-(4-isocyanato-2-methoxyphenyl)carbamate.
What is the SMILES notation for methyl N-(4-isocyanato-2-methoxyphenyl)carbamate?
The canonical SMILES for methyl N-(4-isocyanato-2-methoxyphenyl)carbamate is COC(=O)Nc1ccc(N=C=O)cc1OC.
What is the InChIKey of methyl N-(4-isocyanato-2-methoxyphenyl)carbamate?
The InChIKey is LOJWCTLQDYAXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-15-9-5-7(11-6-13)3-4-8(9)12-10(14)16-2/h3-5H,1-2H3,(H,12,14).
What are the key properties of methyl N-(4-isocyanato-2-methoxyphenyl)carbamate?
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate has a molecular weight of 222.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-isocyanato-2-methoxyphenyl)carbamate is sourced from PubChem (CID 169354298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).