1-butan-2-yl-4-isocyanatobenzene

C11H13NO — CID 4167303

IUPAC1-butan-2-yl-4-isocyanatobenzene
SMILESCCC(C)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3
InChIKeySSMJMZXHYWSCET-UHFFFAOYSA-N
MW175.23 g/mol
LogP3.17
Rot. Bonds3

About 1-butan-2-yl-4-isocyanatobenzene

1-butan-2-yl-4-isocyanatobenzene (PubChem CID 4167303) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-butan-2-yl-4-isocyanatobenzene.

Molecular Properties

Compound Name1-butan-2-yl-4-isocyanatobenzene
PubChem CID4167303
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-butan-2-yl-4-isocyanatobenzene
SMILESCCC(C)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3
InChIKeySSMJMZXHYWSCET-UHFFFAOYSA-N
XLogP3.17
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 ≤ 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-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene
CID 90106279
4-[1-(4-isocyanatophenyl)ethyl]phenol
CID 89017221
1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
CID 57300990
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-isocyanatobenzene?
The IUPAC name of 1-butan-2-yl-4-isocyanatobenzene (CID 4167303) is 1-butan-2-yl-4-isocyanatobenzene.
What is the SMILES notation for 1-butan-2-yl-4-isocyanatobenzene?
The canonical SMILES for 1-butan-2-yl-4-isocyanatobenzene is CCC(C)c1ccc(N=C=O)cc1.
What is the InChIKey of 1-butan-2-yl-4-isocyanatobenzene?
The InChIKey is SSMJMZXHYWSCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-isocyanatobenzene?
1-butan-2-yl-4-isocyanatobenzene has a molecular weight of 175.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-isocyanatobenzene is sourced from PubChem (CID 4167303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).