ethene;[3-(isocyanatomethyl)phenyl]carbamic acid

C11H12N2O3 — CID 71439717

IUPACethene;[3-(isocyanatomethyl)phenyl]carbamic acid
SMILESC=C.O=C=NCc1cccc(NC(=O)O)c1
InChIInChI=1S/C9H8N2O3.C2H4/c12-6-10-5-7-2-1-3-8(4-7)11-9(13)14;1-2/h1-4,11H,5H2,(H,13,14);1-2H2
InChIKeyGIQKOIPSCDAPBU-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.41
Rot. Bonds3

About ethene;[3-(isocyanatomethyl)phenyl]carbamic acid

ethene;[3-(isocyanatomethyl)phenyl]carbamic acid (PubChem CID 71439717) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethene;[3-(isocyanatomethyl)phenyl]carbamic acid.

Molecular Properties

Compound Nameethene;[3-(isocyanatomethyl)phenyl]carbamic acid
PubChem CID71439717
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethene;[3-(isocyanatomethyl)phenyl]carbamic acid
SMILESC=C.O=C=NCc1cccc(NC(=O)O)c1
InChIInChI=1S/C9H8N2O3.C2H4/c12-6-10-5-7-2-1-3-8(4-7)11-9(13)14;1-2/h1-4,11H,5H2,(H,13,14);1-2H2
InChIKeyGIQKOIPSCDAPBU-UHFFFAOYSA-N
XLogP2.41
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 71360487
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
[3-(2-acetamidoethyl)phenyl]carbamic acid
CID 69174088
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
[3-[(3-aminophenyl)methoxymethyl]phenyl]carbamic acid
CID 66896866
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90109140
(3-phenylphenyl)carbamic acid
CID 611602
[3-(methylamino)phenyl]carbamic acid
CID 66771222

Frequently Asked Questions

What is the IUPAC name of ethene;[3-(isocyanatomethyl)phenyl]carbamic acid?
The IUPAC name of ethene;[3-(isocyanatomethyl)phenyl]carbamic acid (CID 71439717) is ethene;[3-(isocyanatomethyl)phenyl]carbamic acid.
What is the SMILES notation for ethene;[3-(isocyanatomethyl)phenyl]carbamic acid?
The canonical SMILES for ethene;[3-(isocyanatomethyl)phenyl]carbamic acid is C=C.O=C=NCc1cccc(NC(=O)O)c1.
What is the InChIKey of ethene;[3-(isocyanatomethyl)phenyl]carbamic acid?
The InChIKey is GIQKOIPSCDAPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3.C2H4/c12-6-10-5-7-2-1-3-8(4-7)11-9(13)14;1-2/h1-4,11H,5H2,(H,13,14);1-2H2.
What are the key properties of ethene;[3-(isocyanatomethyl)phenyl]carbamic acid?
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid has a molecular weight of 220.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[3-(isocyanatomethyl)phenyl]carbamic acid is sourced from PubChem (CID 71439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).