2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone

C11H12N2O2 — CID 170895992

IUPAC2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone
SMILESCN(C)CC(=O)c1cccc(N=C=O)c1
InChIInChI=1S/C11H12N2O2/c1-13(2)7-11(15)9-4-3-5-10(6-9)12-8-14/h3-6H,7H2,1-2H3
InChIKeyPLUDCRDSZKWHMG-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.40
Rot. Bonds4

About 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone

2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone (PubChem CID 170895992) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone
PubChem CID170895992
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone
SMILESCN(C)CC(=O)c1cccc(N=C=O)c1
InChIInChI=1S/C11H12N2O2/c1-13(2)7-11(15)9-4-3-5-10(6-9)12-8-14/h3-6H,7H2,1-2H3
InChIKeyPLUDCRDSZKWHMG-UHFFFAOYSA-N
XLogP1.40
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.40
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

2-(dimethylamino)-1-(3-phenyldiazenylphenyl)ethanone
CID 170896073
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
N-ethyl-3-isocyanato-N-phenylbenzamide
CID 169352719
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-[3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]phenyl]-2-(dimethylamino)ethanone
CID 170896471
2-(dimethylamino)-1-[4-[2-[3-[2-(dimethylamino)acetyl]phenyl]propan-2-yl]phenyl]ethanone
CID 73213854
(3-isocyanatophenyl)-trimethylsilane
CID 88673321
(3-isocyanatophenyl)methyl acetate
CID 15289353
1-tert-butyl-3-isocyanatobenzene
CID 22311124
2-(3-isocyanatophenyl)propanoic acid
CID 21477787
(3-isocyanatophenyl)-phenyldiazene
CID 44721094

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone (CID 170895992) is 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone is CN(C)CC(=O)c1cccc(N=C=O)c1.
What is the InChIKey of 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone?
The InChIKey is PLUDCRDSZKWHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13(2)7-11(15)9-4-3-5-10(6-9)12-8-14/h3-6H,7H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone?
2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone has a molecular weight of 204.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone is sourced from PubChem (CID 170895992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).