2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone

C16H13NO2 — CID 140853508

IUPAC2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
SMILES[C-]#[N+]C(C(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c1-17-15(12-6-4-3-5-7-12)16(18)13-8-10-14(19-2)11-9-13/h3-11,15H,2H3
InChIKeyOMZAPKMMSRVFTI-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.54
Rot. Bonds4

About 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone

2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone (PubChem CID 140853508) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone.

Molecular Properties

Compound Name2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
PubChem CID140853508
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
SMILES[C-]#[N+]C(C(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c1-17-15(12-6-4-3-5-7-12)16(18)13-8-10-14(19-2)11-9-13/h3-11,15H,2H3
InChIKeyOMZAPKMMSRVFTI-UHFFFAOYSA-N
XLogP3.54
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
CID 101477479
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
2-benzhydrylimino-1-(4-methoxyphenyl)ethanone
CID 139818833
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone?
The IUPAC name of 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone (CID 140853508) is 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone.
What is the SMILES notation for 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone?
The canonical SMILES for 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone is [C-]#[N+]C(C(=O)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone?
The InChIKey is OMZAPKMMSRVFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-17-15(12-6-4-3-5-7-12)16(18)13-8-10-14(19-2)11-9-13/h3-11,15H,2H3.
What are the key properties of 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone?
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone has a molecular weight of 251.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone is sourced from PubChem (CID 140853508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).