1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene

C10H7Cl2NO2 — CID 23466083

IUPAC1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Cl)cc(N=C=O)cc1Cl
InChIInChI=1S/C10H7Cl2NO2/c1-2-3-15-10-8(11)4-7(13-6-14)5-9(10)12/h2,4-5H,1,3H2
InChIKeyPEGRSBKZBSUNQT-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.53
Rot. Bonds4

About 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene

1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene (PubChem CID 23466083) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene
PubChem CID23466083
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Cl)cc(N=C=O)cc1Cl
InChIInChI=1S/C10H7Cl2NO2/c1-2-3-15-10-8(11)4-7(13-6-14)5-9(10)12/h2,4-5H,1,3H2
InChIKeyPEGRSBKZBSUNQT-UHFFFAOYSA-N
XLogP3.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.53
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene?
The IUPAC name of 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene (CID 23466083) is 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene.
What is the SMILES notation for 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene?
The canonical SMILES for 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene is C=CCOc1c(Cl)cc(N=C=O)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene?
The InChIKey is PEGRSBKZBSUNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c1-2-3-15-10-8(11)4-7(13-6-14)5-9(10)12/h2,4-5H,1,3H2.
What are the key properties of 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene?
1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene has a molecular weight of 244.08 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene is sourced from PubChem (CID 23466083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).