2-butyl-4-isocyanato-1,3-benzoxazole

C12H12N2O2 — CID 169354350

IUPAC2-butyl-4-isocyanato-1,3-benzoxazole
SMILESCCCCc1nc2c(N=C=O)cccc2o1
InChIInChI=1S/C12H12N2O2/c1-2-3-7-11-14-12-9(13-8-15)5-4-6-10(12)16-11/h4-6H,2-3,7H2,1H3
InChIKeyXZPQSCNZVBCHLY-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.14
Rot. Bonds4

About 2-butyl-4-isocyanato-1,3-benzoxazole

2-butyl-4-isocyanato-1,3-benzoxazole (PubChem CID 169354350) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-butyl-4-isocyanato-1,3-benzoxazole.

Molecular Properties

Compound Name2-butyl-4-isocyanato-1,3-benzoxazole
PubChem CID169354350
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-butyl-4-isocyanato-1,3-benzoxazole
SMILESCCCCc1nc2c(N=C=O)cccc2o1
InChIInChI=1S/C12H12N2O2/c1-2-3-7-11-14-12-9(13-8-15)5-4-6-10(12)16-11/h4-6H,2-3,7H2,1H3
InChIKeyXZPQSCNZVBCHLY-UHFFFAOYSA-N
XLogP3.14
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.14
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

4-azido-2-butyl-1,3-benzoxazole
CID 169325793
4-butyl-2-ethyl-1,3-benzoxazole
CID 174743684
4-ethenyl-2-pentyl-1,3-benzoxazole
CID 174821768
2-(3-chloropropyl)-4-methyl-1,3-benzoxazole
CID 61037198
2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
CID 61037199
2-(iodomethyl)-4-nitroso-1,3-benzoxazole
CID 89042202
2-pentyl-1,3-benzoxazole
CID 23425
1-decyl-2-isocyanatobenzene
CID 22218784
2-(4-methyl-1,3-benzoxazol-2-yl)ethanamine;dihydrochloride
CID 91662919
2-ethyl-1,3-benzoxazole-4-carbonitrile
CID 130769344
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
CID 114764864
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-isocyanato-1,3-benzoxazole?
The IUPAC name of 2-butyl-4-isocyanato-1,3-benzoxazole (CID 169354350) is 2-butyl-4-isocyanato-1,3-benzoxazole.
What is the SMILES notation for 2-butyl-4-isocyanato-1,3-benzoxazole?
The canonical SMILES for 2-butyl-4-isocyanato-1,3-benzoxazole is CCCCc1nc2c(N=C=O)cccc2o1.
What is the InChIKey of 2-butyl-4-isocyanato-1,3-benzoxazole?
The InChIKey is XZPQSCNZVBCHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-7-11-14-12-9(13-8-15)5-4-6-10(12)16-11/h4-6H,2-3,7H2,1H3.
What are the key properties of 2-butyl-4-isocyanato-1,3-benzoxazole?
2-butyl-4-isocyanato-1,3-benzoxazole has a molecular weight of 216.24 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-isocyanato-1,3-benzoxazole is sourced from PubChem (CID 169354350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).