methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate

C9H9BrN2O2 — CID 170622806

IUPACmethyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C(N)=C/c1ncccc1Br
InChIInChI=1S/C9H9BrN2O2/c1-14-9(13)7(11)5-8-6(10)3-2-4-12-8/h2-5H,11H2,1H3/b7-5-
InChIKeyRSHVOMHGNRNCIP-ALCCZGGFSA-N
MW257.09 g/mol
LogP1.32
Rot. Bonds2

About methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate

methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate (PubChem CID 170622806) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate
PubChem CID170622806
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Namemethyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C(N)=C/c1ncccc1Br
InChIInChI=1S/C9H9BrN2O2/c1-14-9(13)7(11)5-8-6(10)3-2-4-12-8/h2-5H,11H2,1H3/b7-5-
InChIKeyRSHVOMHGNRNCIP-ALCCZGGFSA-N
XLogP1.32
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-amino-3-(3-bromo-2-chlorophenyl)prop-2-enoate
CID 145367768
methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 3786535
(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 67217048
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
methyl 2-[2-(4-bromophenyl)ethenyl]pyridine-3-carboxylate
CID 122455034
3-bromo-N-ethoxypyridine-2-carboxamide
CID 107519636
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169479048
ethyl (E)-2-amino-3-pyridin-2-ylprop-2-enoate
CID 134275499
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate (CID 170622806) is methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate is COC(=O)/C(N)=C/c1ncccc1Br.
What is the InChIKey of methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate?
The InChIKey is RSHVOMHGNRNCIP-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-14-9(13)7(11)5-8-6(10)3-2-4-12-8/h2-5H,11H2,1H3/b7-5-.
What are the key properties of methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate?
methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate has a molecular weight of 257.09 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-3-(3-bromo-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 170622806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).