1,2-diisocyanatoethylbenzene;hydron

C10H9N2O2+ — CID 174912050

IUPAC1,2-diisocyanatoethylbenzene;hydron
SMILESO=C=NCC(N=C=O)c1ccccc1.[H+]
InChIInChI=1S/C10H8N2O2/c13-7-11-6-10(12-8-14)9-4-2-1-3-5-9/h1-5,10H,6H2/p+1
InChIKeyVDDIDKWDKHSMKA-UHFFFAOYSA-O
MW189.19 g/mol
LogP1.51
Rot. Bonds4

About 1,2-diisocyanatoethylbenzene;hydron

1,2-diisocyanatoethylbenzene;hydron (PubChem CID 174912050) has the molecular formula C10H9N2O2+ and a molecular weight of 189.19 g/mol. Its IUPAC name is 1,2-diisocyanatoethylbenzene;hydron.

Molecular Properties

Compound Name1,2-diisocyanatoethylbenzene;hydron
PubChem CID174912050
Molecular FormulaC10H9N2O2+
Molecular Weight189.19 g/mol
Exact Mass189.07
IUPAC Name1,2-diisocyanatoethylbenzene;hydron
SMILESO=C=NCC(N=C=O)c1ccccc1.[H+]
InChIInChI=1S/C10H8N2O2/c13-7-11-6-10(12-8-14)9-4-2-1-3-5-9/h1-5,10H,6H2/p+1
InChIKeyVDDIDKWDKHSMKA-UHFFFAOYSA-O
XLogP1.51
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 51.51
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

isocyanatomethyl 2-isocyanato-2-phenylacetate
CID 153448864
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
CID 82044715
CID 164523807
CID 164523807
[isocyanato(2-methylpropoxy)methyl]benzene
CID 87956015
10-isocyanato-1-phenyldecan-1-ol
CID 155127886

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanatoethylbenzene;hydron?
The IUPAC name of 1,2-diisocyanatoethylbenzene;hydron (CID 174912050) is 1,2-diisocyanatoethylbenzene;hydron.
What is the SMILES notation for 1,2-diisocyanatoethylbenzene;hydron?
The canonical SMILES for 1,2-diisocyanatoethylbenzene;hydron is O=C=NCC(N=C=O)c1ccccc1.[H+].
What is the InChIKey of 1,2-diisocyanatoethylbenzene;hydron?
The InChIKey is VDDIDKWDKHSMKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8N2O2/c13-7-11-6-10(12-8-14)9-4-2-1-3-5-9/h1-5,10H,6H2/p+1.
What are the key properties of 1,2-diisocyanatoethylbenzene;hydron?
1,2-diisocyanatoethylbenzene;hydron has a molecular weight of 189.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatoethylbenzene;hydron is sourced from PubChem (CID 174912050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).