1-[2-(isocyanatomethyl)phenyl]-1-methylurea

C10H11N3O2 — CID 117293248

IUPAC1-[2-(isocyanatomethyl)phenyl]-1-methylurea
SMILESCN(C(N)=O)c1ccccc1CN=C=O
InChIInChI=1S/C10H11N3O2/c1-13(10(11)15)9-5-3-2-4-8(9)6-12-7-14/h2-5H,6H2,1H3,(H2,11,15)
InChIKeyORHXMFCXUVBJHC-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.04
Rot. Bonds3

About 1-[2-(isocyanatomethyl)phenyl]-1-methylurea

1-[2-(isocyanatomethyl)phenyl]-1-methylurea (PubChem CID 117293248) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-[2-(isocyanatomethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(isocyanatomethyl)phenyl]-1-methylurea
PubChem CID117293248
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-[2-(isocyanatomethyl)phenyl]-1-methylurea
SMILESCN(C(N)=O)c1ccccc1CN=C=O
InChIInChI=1S/C10H11N3O2/c1-13(10(11)15)9-5-3-2-4-8(9)6-12-7-14/h2-5H,6H2,1H3,(H2,11,15)
InChIKeyORHXMFCXUVBJHC-UHFFFAOYSA-N
XLogP1.04
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxypropyl)phenyl]-1-methylurea
CID 117297750
2-(isocyanatomethyl)phenol
CID 89330095
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
CID 165116797
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 117114738
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
[2-(hydroxymethyl)phenyl]-methylcarbamic acid
CID 18370050
1-(2-chloro-3-pyridinyl)-1-methylurea
CID 87395071
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
N,N-dimethyl-2-(nitrosomethyl)aniline
CID 91088009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(isocyanatomethyl)phenyl]-1-methylurea?
The IUPAC name of 1-[2-(isocyanatomethyl)phenyl]-1-methylurea (CID 117293248) is 1-[2-(isocyanatomethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[2-(isocyanatomethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[2-(isocyanatomethyl)phenyl]-1-methylurea is CN(C(N)=O)c1ccccc1CN=C=O.
What is the InChIKey of 1-[2-(isocyanatomethyl)phenyl]-1-methylurea?
The InChIKey is ORHXMFCXUVBJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-13(10(11)15)9-5-3-2-4-8(9)6-12-7-14/h2-5H,6H2,1H3,(H2,11,15).
What are the key properties of 1-[2-(isocyanatomethyl)phenyl]-1-methylurea?
1-[2-(isocyanatomethyl)phenyl]-1-methylurea has a molecular weight of 205.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(isocyanatomethyl)phenyl]-1-methylurea is sourced from PubChem (CID 117293248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).