ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid

C12H14ClNO5 — CID 158923379

IUPACethyl carbonochloridate;3-imino-3-phenoxypropanoic acid
SMILESCCOC(=O)Cl.[H]/N=C(\CC(=O)O)Oc1ccccc1
InChIInChI=1S/C9H9NO3.C3H5ClO2/c10-8(6-9(11)12)13-7-4-2-1-3-5-7;1-2-6-3(4)5/h1-5,10H,6H2,(H,11,12);2H2,1H3/b10-8+;
InChIKeyJICWDKVRRQOZAI-VRTOBVRTSA-N
MW287.70 g/mol
LogP2.90
Rot. Bonds4

About ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid

ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid (PubChem CID 158923379) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid.

Molecular Properties

Compound Nameethyl carbonochloridate;3-imino-3-phenoxypropanoic acid
PubChem CID158923379
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Nameethyl carbonochloridate;3-imino-3-phenoxypropanoic acid
SMILESCCOC(=O)Cl.[H]/N=C(\CC(=O)O)Oc1ccccc1
InChIInChI=1S/C9H9NO3.C3H5ClO2/c10-8(6-9(11)12)13-7-4-2-1-3-5-7;1-2-6-3(4)5/h1-5,10H,6H2,(H,11,12);2H2,1H3/b10-8+;
InChIKeyJICWDKVRRQOZAI-VRTOBVRTSA-N
XLogP2.90
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid?
The IUPAC name of ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid (CID 158923379) is ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid.
What is the SMILES notation for ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid?
The canonical SMILES for ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid is CCOC(=O)Cl.[H]/N=C(\CC(=O)O)Oc1ccccc1.
What is the InChIKey of ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid?
The InChIKey is JICWDKVRRQOZAI-VRTOBVRTSA-N. The full InChI is InChI=1S/C9H9NO3.C3H5ClO2/c10-8(6-9(11)12)13-7-4-2-1-3-5-7;1-2-6-3(4)5/h1-5,10H,6H2,(H,11,12);2H2,1H3/b10-8+;.
What are the key properties of ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid?
ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid has a molecular weight of 287.70 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;3-imino-3-phenoxypropanoic acid is sourced from PubChem (CID 158923379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).