2-[isocyano(phenyl)methylidene]butan-1-ol

C12H13NO — CID 123572982

IUPAC2-[isocyano(phenyl)methylidene]butan-1-ol
SMILES[C-]#[N+]C(=C(CC)CO)c1ccccc1
InChIInChI=1S/C12H13NO/c1-3-10(9-14)12(13-2)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1H3
InChIKeyHCUOHFMYFKDAFK-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.72
Rot. Bonds3

About 2-[isocyano(phenyl)methylidene]butan-1-ol

2-[isocyano(phenyl)methylidene]butan-1-ol (PubChem CID 123572982) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[isocyano(phenyl)methylidene]butan-1-ol.

Molecular Properties

Compound Name2-[isocyano(phenyl)methylidene]butan-1-ol
PubChem CID123572982
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-[isocyano(phenyl)methylidene]butan-1-ol
SMILES[C-]#[N+]C(=C(CC)CO)c1ccccc1
InChIInChI=1S/C12H13NO/c1-3-10(9-14)12(13-2)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1H3
InChIKeyHCUOHFMYFKDAFK-UHFFFAOYSA-N
XLogP2.72
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-azido-3-(4-methylphenyl)prop-2-en-1-ol
CID 101242056
(Z)-3-azido-3-phenylprop-2-en-1-ol
CID 11469371
(E)-3-azido-3-phenylprop-2-en-1-ol
CID 162414746
(Z)-2-isocyano-2-(4-methylphenyl)ethenol
CID 21049963
2-[Amino(phenyl)methylidene]propane-1,3-diol
CID 67517507
(Z)-2-amino-2-phenylethenol
CID 68267675
2-Amino-2-phenylethenol
CID 77445916
(3Z)-4-amino-4-phenylbuta-1,3-dien-2-ol
CID 89164609
(Z)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile
CID 90025492
(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile
CID 90025493
(E)-2-amino-2-phenylethenol
CID 133627092
(2Z)-2-[isocyano(phenyl)methylidene]butan-1-ol
CID 140621826

Frequently Asked Questions

What is the IUPAC name of 2-[isocyano(phenyl)methylidene]butan-1-ol?
The IUPAC name of 2-[isocyano(phenyl)methylidene]butan-1-ol (CID 123572982) is 2-[isocyano(phenyl)methylidene]butan-1-ol.
What is the SMILES notation for 2-[isocyano(phenyl)methylidene]butan-1-ol?
The canonical SMILES for 2-[isocyano(phenyl)methylidene]butan-1-ol is [C-]#[N+]C(=C(CC)CO)c1ccccc1.
What is the InChIKey of 2-[isocyano(phenyl)methylidene]butan-1-ol?
The InChIKey is HCUOHFMYFKDAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-10(9-14)12(13-2)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1H3.
What are the key properties of 2-[isocyano(phenyl)methylidene]butan-1-ol?
2-[isocyano(phenyl)methylidene]butan-1-ol has a molecular weight of 187.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isocyano(phenyl)methylidene]butan-1-ol is sourced from PubChem (CID 123572982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).