1-ethyl-2-isocyanatobenzene

C9H9NO — CID 583486

IUPAC1-ethyl-2-isocyanatobenzene
SMILESCCc1ccccc1N=C=O
InChIInChI=1S/C9H9NO/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
InChIKeyZVFNUQWYLXXSJM-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.22
Rot. Bonds2

About 1-ethyl-2-isocyanatobenzene

1-ethyl-2-isocyanatobenzene (PubChem CID 583486) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-ethyl-2-isocyanatobenzene.

Molecular Properties

Compound Name1-ethyl-2-isocyanatobenzene
PubChem CID583486
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-ethyl-2-isocyanatobenzene
SMILESCCc1ccccc1N=C=O
InChIInChI=1S/C9H9NO/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
InChIKeyZVFNUQWYLXXSJM-UHFFFAOYSA-N
XLogP2.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.22
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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Related Compounds

1-decyl-2-isocyanatobenzene
CID 22218784
benzene;1,2-diisocyanatobenzene
CID 159551146
1,2-diisocyanatobenzene;ethene
CID 159765986
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
1,3-diisocyanato-2-propylbenzene
CID 141450228
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
2-butyl-1,3-diisocyanatobenzene
CID 87259034
1-ethyl-2-isocyanato-3-propylbenzene
CID 54335177
diethyl-(2-ethylphenyl)imino-oxo-λ6-sulfane
CID 163908315
N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
CID 118459573

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-isocyanatobenzene?
The IUPAC name of 1-ethyl-2-isocyanatobenzene (CID 583486) is 1-ethyl-2-isocyanatobenzene.
What is the SMILES notation for 1-ethyl-2-isocyanatobenzene?
The canonical SMILES for 1-ethyl-2-isocyanatobenzene is CCc1ccccc1N=C=O.
What is the InChIKey of 1-ethyl-2-isocyanatobenzene?
The InChIKey is ZVFNUQWYLXXSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-2-isocyanatobenzene?
1-ethyl-2-isocyanatobenzene has a molecular weight of 147.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-isocyanatobenzene is sourced from PubChem (CID 583486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).