methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate

C10H14BrNO2 — CID 144763924

IUPACmethyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate
SMILESC=C/C(Br)=N/C(C(=O)OC)=C(\C)CC
InChIInChI=1S/C10H14BrNO2/c1-5-7(3)9(10(13)14-4)12-8(11)6-2/h6H,2,5H2,1,3-4H3/b9-7+,12-8-
InChIKeyVJYBOTOLBBLKQP-FRQRXSQCSA-N
MW260.13 g/mol
LogP2.82
Rot. Bonds4

About methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate

methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate (PubChem CID 144763924) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate
PubChem CID144763924
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Namemethyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate
SMILESC=C/C(Br)=N/C(C(=O)OC)=C(\C)CC
InChIInChI=1S/C10H14BrNO2/c1-5-7(3)9(10(13)14-4)12-8(11)6-2/h6H,2,5H2,1,3-4H3/b9-7+,12-8-
InChIKeyVJYBOTOLBBLKQP-FRQRXSQCSA-N
XLogP2.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-methylidenebutanoate;propan-2-one
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methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
CID 90771749
methyl (E)-3-(1-methoxyprop-2-enylideneamino)-2-methylprop-2-enoate
CID 166894690
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
methyl (Z)-3-bromo-2-(methylideneamino)-3-phenylprop-2-enoate
CID 15192270
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
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CID 166689039

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate (CID 144763924) is methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate is C=C/C(Br)=N/C(C(=O)OC)=C(\C)CC.
What is the InChIKey of methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate?
The InChIKey is VJYBOTOLBBLKQP-FRQRXSQCSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-5-7(3)9(10(13)14-4)12-8(11)6-2/h6H,2,5H2,1,3-4H3/b9-7+,12-8-.
What are the key properties of methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate?
methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate has a molecular weight of 260.13 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate is sourced from PubChem (CID 144763924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).