1-ethyl-2-isocyanato-3-propylbenzene

C12H15NO — CID 54335177

IUPAC1-ethyl-2-isocyanato-3-propylbenzene
SMILESCCCc1cccc(CC)c1N=C=O
InChIInChI=1S/C12H15NO/c1-3-6-11-8-5-7-10(4-2)12(11)13-9-14/h5,7-8H,3-4,6H2,1-2H3
InChIKeyTUYWKJRVNHAVCC-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.17
Rot. Bonds4

About 1-ethyl-2-isocyanato-3-propylbenzene

1-ethyl-2-isocyanato-3-propylbenzene (PubChem CID 54335177) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-ethyl-2-isocyanato-3-propylbenzene.

Molecular Properties

Compound Name1-ethyl-2-isocyanato-3-propylbenzene
PubChem CID54335177
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-ethyl-2-isocyanato-3-propylbenzene
SMILESCCCc1cccc(CC)c1N=C=O
InChIInChI=1S/C12H15NO/c1-3-6-11-8-5-7-10(4-2)12(11)13-9-14/h5,7-8H,3-4,6H2,1-2H3
InChIKeyTUYWKJRVNHAVCC-UHFFFAOYSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.17
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

1,3-diisocyanato-2-propylbenzene
CID 141450228
1,2-diisothiocyanato-3-propylbenzene
CID 154138240
1-ethyl-2-isocyanatobenzene
CID 583486
2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-propan-2-yl-6-propylphenyl)methanediimine
CID 141391254
2-isocyanatobenzene-1,3-diol
CID 88843345
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399
1-(1-isocyanatoethyl)-2-propylbenzene
CID 105443728
1-decyl-2-isocyanatobenzene
CID 22218784
2-butyl-1,3-diisocyanatobenzene
CID 87259034
2-isocyanato-3-methylphenol
CID 45082878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-isocyanato-3-propylbenzene?
The IUPAC name of 1-ethyl-2-isocyanato-3-propylbenzene (CID 54335177) is 1-ethyl-2-isocyanato-3-propylbenzene.
What is the SMILES notation for 1-ethyl-2-isocyanato-3-propylbenzene?
The canonical SMILES for 1-ethyl-2-isocyanato-3-propylbenzene is CCCc1cccc(CC)c1N=C=O.
What is the InChIKey of 1-ethyl-2-isocyanato-3-propylbenzene?
The InChIKey is TUYWKJRVNHAVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-6-11-8-5-7-10(4-2)12(11)13-9-14/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 1-ethyl-2-isocyanato-3-propylbenzene?
1-ethyl-2-isocyanato-3-propylbenzene has a molecular weight of 189.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-isocyanato-3-propylbenzene is sourced from PubChem (CID 54335177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).