methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate

C9H8BrClN2O3 — CID 170566955

IUPACmethyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ncc(Br)cc1Cl
InChIInChI=1S/C9H8BrClN2O3/c1-16-9(15)8(14)13-4-7-6(11)2-5(10)3-12-7/h2-3H,4H2,1H3,(H,13,14)
InChIKeyIPJUOUDJODHLLY-UHFFFAOYSA-N
MW307.53 g/mol
LogP1.29
Rot. Bonds2

About methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate

methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate (PubChem CID 170566955) has the molecular formula C9H8BrClN2O3 and a molecular weight of 307.53 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate
PubChem CID170566955
Molecular FormulaC9H8BrClN2O3
Molecular Weight307.53 g/mol
Exact Mass305.94
IUPAC Namemethyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ncc(Br)cc1Cl
InChIInChI=1S/C9H8BrClN2O3/c1-16-9(15)8(14)13-4-7-6(11)2-5(10)3-12-7/h2-3H,4H2,1H3,(H,13,14)
InChIKeyIPJUOUDJODHLLY-UHFFFAOYSA-N
XLogP1.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-3-methyl-2-pyridinyl)methylcarbamic acid
CID 118139687
5-bromo-3-chloro-N-ethylpyridine-2-carboxamide
CID 155923575
5-bromo-3-chloro-N-(2,2-dimethylpropyl)pyridine-2-carboxamide
CID 70896660
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
1-(5-bromo-3-chloro-2-pyridinyl)propan-1-one
CID 174823193
5-bromo-2-chloro-N-methoxypyridine-3-carboxamide
CID 103636119
5-bromo-3-chloro-N-propan-2-ylpyridine-2-carboxamide
CID 155923574
acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane
CID 144829700
methyl 2-[(5-bromo-3-pyridinyl)amino]-2-oxoacetate
CID 130486481
3-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097078
5-bromo-3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 155923576
5-bromo-3-chloro-2-ethoxypyridine
CID 71303680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate (CID 170566955) is methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate is COC(=O)C(=O)NCc1ncc(Br)cc1Cl.
What is the InChIKey of methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate?
The InChIKey is IPJUOUDJODHLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2O3/c1-16-9(15)8(14)13-4-7-6(11)2-5(10)3-12-7/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate?
methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate has a molecular weight of 307.53 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 170566955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).