methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate

C12H14BrNO3 — CID 146341710

IUPACmethyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)N(C)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-14(10-6-4-5-9(13)7-10)11(8-16-2)12(15)17-3/h4-8H,1-3H3/b11-8-
InChIKeyNKSORBYFBXCSTB-FLIBITNWSA-N
MW300.15 g/mol
LogP2.55
Rot. Bonds4

About methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate

methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate (PubChem CID 146341710) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate
PubChem CID146341710
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)N(C)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-14(10-6-4-5-9(13)7-10)11(8-16-2)12(15)17-3/h4-8H,1-3H3/b11-8-
InChIKeyNKSORBYFBXCSTB-FLIBITNWSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate
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CID 173287508
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CID 115165040

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate (CID 146341710) is methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)N(C)c1cccc(Br)c1.
What is the InChIKey of methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate?
The InChIKey is NKSORBYFBXCSTB-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-14(10-6-4-5-9(13)7-10)11(8-16-2)12(15)17-3/h4-8H,1-3H3/b11-8-.
What are the key properties of methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate?
methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(3-bromo-N-methylanilino)-3-methoxyprop-2-enoate is sourced from PubChem (CID 146341710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).