2-butyl-1,3-diisocyanatobenzene

C12H12N2O2 — CID 87259034

IUPAC2-butyl-1,3-diisocyanatobenzene
SMILESCCCCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C12H12N2O2/c1-2-3-5-10-11(13-8-15)6-4-7-12(10)14-9-16/h4,6-7H,2-3,5H2,1H3
InChIKeyHXLLOPQSUJZUKH-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.96
Rot. Bonds5

About 2-butyl-1,3-diisocyanatobenzene

2-butyl-1,3-diisocyanatobenzene (PubChem CID 87259034) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-butyl-1,3-diisocyanatobenzene.

Molecular Properties

Compound Name2-butyl-1,3-diisocyanatobenzene
PubChem CID87259034
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-butyl-1,3-diisocyanatobenzene
SMILESCCCCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C12H12N2O2/c1-2-3-5-10-11(13-8-15)6-4-7-12(10)14-9-16/h4,6-7H,2-3,5H2,1H3
InChIKeyHXLLOPQSUJZUKH-UHFFFAOYSA-N
XLogP2.96
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
1-decyl-2-isocyanatobenzene
CID 22218784
2-butyl-4-isocyanato-1,3-benzoxazole
CID 169354350
1-ethyl-2-isocyanatobenzene
CID 583486
2-cyclohexyl-1-isocyanato-3-pentylbenzene
CID 129206524
3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene
CID 139892758
2-isocyanato-N,6-dimethylaniline
CID 169353339
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
1-isocyanato-2-(1-isocyanatohexyl)benzene
CID 54403522
1-chloro-3-isocyanato-2-propoxybenzene
CID 169352960

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-diisocyanatobenzene?
The IUPAC name of 2-butyl-1,3-diisocyanatobenzene (CID 87259034) is 2-butyl-1,3-diisocyanatobenzene.
What is the SMILES notation for 2-butyl-1,3-diisocyanatobenzene?
The canonical SMILES for 2-butyl-1,3-diisocyanatobenzene is CCCCc1c(N=C=O)cccc1N=C=O.
What is the InChIKey of 2-butyl-1,3-diisocyanatobenzene?
The InChIKey is HXLLOPQSUJZUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-5-10-11(13-8-15)6-4-7-12(10)14-9-16/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-butyl-1,3-diisocyanatobenzene?
2-butyl-1,3-diisocyanatobenzene has a molecular weight of 216.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-diisocyanatobenzene is sourced from PubChem (CID 87259034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).