ethyl (1E)-N-(3-bromopropoxy)ethanimidate

C7H14BrNO2 — CID 18008115

IUPACethyl (1E)-N-(3-bromopropoxy)ethanimidate
SMILESCCO/C(C)=N/OCCCBr
InChIInChI=1S/C7H14BrNO2/c1-3-10-7(2)9-11-6-4-5-8/h3-6H2,1-2H3/b9-7+
InChIKeyAJWIGBBNUPQTNL-VQHVLOKHSA-N
MW224.10 g/mol
LogP2.16
Rot. Bonds5

About ethyl (1E)-N-(3-bromopropoxy)ethanimidate

ethyl (1E)-N-(3-bromopropoxy)ethanimidate (PubChem CID 18008115) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is ethyl (1E)-N-(3-bromopropoxy)ethanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(3-bromopropoxy)ethanimidate
PubChem CID18008115
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Nameethyl (1E)-N-(3-bromopropoxy)ethanimidate
SMILESCCO/C(C)=N/OCCCBr
InChIInChI=1S/C7H14BrNO2/c1-3-10-7(2)9-11-6-4-5-8/h3-6H2,1-2H3/b9-7+
InChIKeyAJWIGBBNUPQTNL-VQHVLOKHSA-N
XLogP2.16
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(4-bromobutoxy)ethanimidate
CID 54060616
ethyl N-(3-chloropropoxy)ethanimidate
CID 71339989
ethyl N-(10-hydroxydecoxy)ethanimidate
CID 71419610
6-[(Z)-1-ethoxyethylideneamino]oxyhexanoic acid
CID 118175045
ethyl N-(3-oxopropoxy)ethanimidate
CID 71374207
methyl 3-(1-ethoxyethylideneamino)oxypropanoate
CID 71331645
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
CID 91392417
ethyl (1E)-ethanehydrazonate
CID 57432796
ethyl (NZ,1E)-N-(1-ethoxyethylidene)ethanehydrazonate
CID 13199093
ethyl (1E)-N-propan-2-ylideneethanehydrazonate
CID 131862809
ethyl (1E)-N-hydroxyethanimidate
CID 5363167
ethyl N-dihydroxyphosphinothioyloxyethanimidate
CID 88700961

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(3-bromopropoxy)ethanimidate?
The IUPAC name of ethyl (1E)-N-(3-bromopropoxy)ethanimidate (CID 18008115) is ethyl (1E)-N-(3-bromopropoxy)ethanimidate.
What is the SMILES notation for ethyl (1E)-N-(3-bromopropoxy)ethanimidate?
The canonical SMILES for ethyl (1E)-N-(3-bromopropoxy)ethanimidate is CCO/C(C)=N/OCCCBr.
What is the InChIKey of ethyl (1E)-N-(3-bromopropoxy)ethanimidate?
The InChIKey is AJWIGBBNUPQTNL-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-3-10-7(2)9-11-6-4-5-8/h3-6H2,1-2H3/b9-7+.
What are the key properties of ethyl (1E)-N-(3-bromopropoxy)ethanimidate?
ethyl (1E)-N-(3-bromopropoxy)ethanimidate has a molecular weight of 224.10 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(3-bromopropoxy)ethanimidate is sourced from PubChem (CID 18008115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).