1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene

C11H10N2O2 — CID 89223624

IUPAC1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
SMILESO=C=NCCc1cccc(CN=C=O)c1
InChIInChI=1S/C11H10N2O2/c14-8-12-5-4-10-2-1-3-11(6-10)7-13-9-15/h1-3,6H,4-5,7H2
InChIKeyDJNBJZXTNXPRGQ-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.40
Rot. Bonds5

About 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene

1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene (PubChem CID 89223624) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
PubChem CID89223624
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
SMILESO=C=NCCc1cccc(CN=C=O)c1
InChIInChI=1S/C11H10N2O2/c14-8-12-5-4-10-2-1-3-11(6-10)7-13-9-15/h1-3,6H,4-5,7H2
InChIKeyDJNBJZXTNXPRGQ-UHFFFAOYSA-N
XLogP1.40
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
CID 117308263
1-bromo-3-(3-isocyanatopropyl)benzene
CID 84800325
N-[3-(isocyanatomethyl)phenyl]iminoformamide
CID 91491878
(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108288
2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide
CID 170263578
(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90109140
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene?
The IUPAC name of 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene (CID 89223624) is 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene is O=C=NCCc1cccc(CN=C=O)c1.
What is the InChIKey of 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene?
The InChIKey is DJNBJZXTNXPRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-8-12-5-4-10-2-1-3-11(6-10)7-13-9-15/h1-3,6H,4-5,7H2.
What are the key properties of 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene?
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene has a molecular weight of 202.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 89223624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).