ethyl [(E)-1-phenylpropylideneamino] carbonate

C12H15NO3 — CID 134874580

IUPACethyl [(E)-1-phenylpropylideneamino] carbonate
SMILESCCOC(=O)O/N=C(\CC)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-11(10-8-6-5-7-9-10)13-16-12(14)15-4-2/h5-9H,3-4H2,1-2H3/b13-11+
InChIKeySFTVPQJXHVOWFG-ACCUITESSA-N
MW221.26 g/mol
LogP2.97
Rot. Bonds4

About ethyl [(E)-1-phenylpropylideneamino] carbonate

ethyl [(E)-1-phenylpropylideneamino] carbonate (PubChem CID 134874580) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl [(E)-1-phenylpropylideneamino] carbonate.

Molecular Properties

Compound Nameethyl [(E)-1-phenylpropylideneamino] carbonate
PubChem CID134874580
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl [(E)-1-phenylpropylideneamino] carbonate
SMILESCCOC(=O)O/N=C(\CC)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-11(10-8-6-5-7-9-10)13-16-12(14)15-4-2/h5-9H,3-4H2,1-2H3/b13-11+
InChIKeySFTVPQJXHVOWFG-ACCUITESSA-N
XLogP2.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylpropylideneamino] pyridine-3-carboxylate
CID 10106353
ethyl 1-phenylethenyl carbonate
CID 10081285
ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
CID 15527889
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
ethyl N-(benzoylimino-λ4-sulfanylidene)carbamate
CID 19777032
CID 158970570
CID 158970570
(2Z)-2-ethoxyimino-2-phenylacetamide
CID 6063894
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
(E)-N-(2,2-diethoxyethoxy)-1-phenylpropan-1-imine
CID 10706817
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
CID 139266120

Frequently Asked Questions

What is the IUPAC name of ethyl [(E)-1-phenylpropylideneamino] carbonate?
The IUPAC name of ethyl [(E)-1-phenylpropylideneamino] carbonate (CID 134874580) is ethyl [(E)-1-phenylpropylideneamino] carbonate.
What is the SMILES notation for ethyl [(E)-1-phenylpropylideneamino] carbonate?
The canonical SMILES for ethyl [(E)-1-phenylpropylideneamino] carbonate is CCOC(=O)O/N=C(\CC)c1ccccc1.
What is the InChIKey of ethyl [(E)-1-phenylpropylideneamino] carbonate?
The InChIKey is SFTVPQJXHVOWFG-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-11(10-8-6-5-7-9-10)13-16-12(14)15-4-2/h5-9H,3-4H2,1-2H3/b13-11+.
What are the key properties of ethyl [(E)-1-phenylpropylideneamino] carbonate?
ethyl [(E)-1-phenylpropylideneamino] carbonate has a molecular weight of 221.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(E)-1-phenylpropylideneamino] carbonate is sourced from PubChem (CID 134874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).