1,3-diethyl-2-isocyanatobenzene

C11H13NO — CID 5153183

IUPAC1,3-diethyl-2-isocyanatobenzene
SMILESCCc1cccc(CC)c1N=C=O
InChIInChI=1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
InChIKeyAUSRFKVPUCQCCN-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.78
Rot. Bonds3

About 1,3-diethyl-2-isocyanatobenzene

1,3-diethyl-2-isocyanatobenzene (PubChem CID 5153183) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1,3-diethyl-2-isocyanatobenzene.

Molecular Properties

Compound Name1,3-diethyl-2-isocyanatobenzene
PubChem CID5153183
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1,3-diethyl-2-isocyanatobenzene
SMILESCCc1cccc(CC)c1N=C=O
InChIInChI=1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
InChIKeyAUSRFKVPUCQCCN-UHFFFAOYSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.78
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

Toluene 2,6-Diisocyanate
CID 7040
2,6-Dimethylaniline
CID 6896
Diisopropylaniline
CID 32484
2,6-Diethylaniline
CID 11369
Bitolylene diisocyanate
CID 7072
2-Ethyl-6-methylaniline
CID 32485
4-Methylphenyl isocyanate
CID 69325
2,4,6-Trimethylaniline
CID 6913
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
2,6-Diisopropylphenyl isocyanate
CID 92259
2,4'-Diphenylmethane diisocyanate
CID 62593
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-isocyanatobenzene?
The IUPAC name of 1,3-diethyl-2-isocyanatobenzene (CID 5153183) is 1,3-diethyl-2-isocyanatobenzene.
What is the SMILES notation for 1,3-diethyl-2-isocyanatobenzene?
The canonical SMILES for 1,3-diethyl-2-isocyanatobenzene is CCc1cccc(CC)c1N=C=O.
What is the InChIKey of 1,3-diethyl-2-isocyanatobenzene?
The InChIKey is AUSRFKVPUCQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-2-isocyanatobenzene?
1,3-diethyl-2-isocyanatobenzene has a molecular weight of 175.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-isocyanatobenzene is sourced from PubChem (CID 5153183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).