1-ethyl-4-(2-isocyanatoethyl)benzene

C11H13NO — CID 4575623

IUPAC1-ethyl-4-(2-isocyanatoethyl)benzene
SMILESCCc1ccc(CCN=C=O)cc1
InChIInChI=1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3
InChIKeyRBYBLAVTEAMCBH-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.13
Rot. Bonds4

About 1-ethyl-4-(2-isocyanatoethyl)benzene

1-ethyl-4-(2-isocyanatoethyl)benzene (PubChem CID 4575623) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-ethyl-4-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-ethyl-4-(2-isocyanatoethyl)benzene
PubChem CID4575623
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-ethyl-4-(2-isocyanatoethyl)benzene
SMILESCCc1ccc(CCN=C=O)cc1
InChIInChI=1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3
InChIKeyRBYBLAVTEAMCBH-UHFFFAOYSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-isocyanatoethyl)benzene?
The IUPAC name of 1-ethyl-4-(2-isocyanatoethyl)benzene (CID 4575623) is 1-ethyl-4-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-ethyl-4-(2-isocyanatoethyl)benzene?
The canonical SMILES for 1-ethyl-4-(2-isocyanatoethyl)benzene is CCc1ccc(CCN=C=O)cc1.
What is the InChIKey of 1-ethyl-4-(2-isocyanatoethyl)benzene?
The InChIKey is RBYBLAVTEAMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-4-(2-isocyanatoethyl)benzene?
1-ethyl-4-(2-isocyanatoethyl)benzene has a molecular weight of 175.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 4575623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).