acetic acid;1,1-dibromo-N-ethoxymethanimine

C5H9Br2NO3 — CID 175187018

IUPACacetic acid;1,1-dibromo-N-ethoxymethanimine
SMILESCC(=O)O.CCON=C(Br)Br
InChIInChI=1S/C3H5Br2NO.C2H4O2/c1-2-7-6-3(4)5;1-2(3)4/h2H2,1H3;1H3,(H,3,4)
InChIKeyMJCBMBRCKVLSCZ-UHFFFAOYSA-N
MW290.94 g/mol
LogP2.17
Rot. Bonds2

About acetic acid;1,1-dibromo-N-ethoxymethanimine

acetic acid;1,1-dibromo-N-ethoxymethanimine (PubChem CID 175187018) has the molecular formula C5H9Br2NO3 and a molecular weight of 290.94 g/mol. Its IUPAC name is acetic acid;1,1-dibromo-N-ethoxymethanimine.

Molecular Properties

Compound Nameacetic acid;1,1-dibromo-N-ethoxymethanimine
PubChem CID175187018
Molecular FormulaC5H9Br2NO3
Molecular Weight290.94 g/mol
Exact Mass288.89
IUPAC Nameacetic acid;1,1-dibromo-N-ethoxymethanimine
SMILESCC(=O)O.CCON=C(Br)Br
InChIInChI=1S/C3H5Br2NO.C2H4O2/c1-2-7-6-3(4)5;1-2(3)4/h2H2,1H3;1H3,(H,3,4)
InChIKeyMJCBMBRCKVLSCZ-UHFFFAOYSA-N
XLogP2.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-ethoxyiminopropanoic acid
CID 55298228
2-N,3-N-diethoxybutane-2,3-diimine
CID 20677078
N-ethoxybutan-2-imine
CID 54202913
acetic acid;ruthenium
CID 175502908
acetic acid;1,2-diethoxyethane;ethane-1,2-diamine
CID 161203479
N'-ethoxy-N,N-diiodoethanimidamide
CID 139453376
phenyl 2-ethoxyiminopropanoate
CID 175344932
acetic acid;azane;propane
CID 173127482
methyl (2Z)-2-ethoxyiminobutanoate
CID 20717769
4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]heptan-4-ol
CID 6510140
acetic acid;ethyl acetate;hydroiodide
CID 174390773
acetic acid;carbonic acid;methoxyethane;methoxymethane;propan-2-one
CID 157259516

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1-dibromo-N-ethoxymethanimine?
The IUPAC name of acetic acid;1,1-dibromo-N-ethoxymethanimine (CID 175187018) is acetic acid;1,1-dibromo-N-ethoxymethanimine.
What is the SMILES notation for acetic acid;1,1-dibromo-N-ethoxymethanimine?
The canonical SMILES for acetic acid;1,1-dibromo-N-ethoxymethanimine is CC(=O)O.CCON=C(Br)Br.
What is the InChIKey of acetic acid;1,1-dibromo-N-ethoxymethanimine?
The InChIKey is MJCBMBRCKVLSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Br2NO.C2H4O2/c1-2-7-6-3(4)5;1-2(3)4/h2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1,1-dibromo-N-ethoxymethanimine?
acetic acid;1,1-dibromo-N-ethoxymethanimine has a molecular weight of 290.94 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1-dibromo-N-ethoxymethanimine is sourced from PubChem (CID 175187018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).