4-bromo-2-methylpyridine;(E)-but-2-enedioic acid

C10H10BrNO4 — CID 162316545

IUPAC4-bromo-2-methylpyridine;(E)-but-2-enedioic acid
SMILESCc1cc(Br)ccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H6BrN.C4H4O4/c1-5-4-6(7)2-3-8-5;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIPZMPOHKNSLPKU-WLHGVMLRSA-N
MW288.10 g/mol
LogP1.86
Rot. Bonds2

About 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid

4-bromo-2-methylpyridine;(E)-but-2-enedioic acid (PubChem CID 162316545) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-bromo-2-methylpyridine;(E)-but-2-enedioic acid
PubChem CID162316545
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name4-bromo-2-methylpyridine;(E)-but-2-enedioic acid
SMILESCc1cc(Br)ccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H6BrN.C4H4O4/c1-5-4-6(7)2-3-8-5;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIPZMPOHKNSLPKU-WLHGVMLRSA-N
XLogP1.86
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 123906623
(Z)-4-(2-methyl-4-pyridinyl)but-3-en-2-one
CID 118346777
(4-bromo-2-pyridinyl)-methylcarbamic acid
CID 68656827
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
CID 113482995
(Z)-2-fluoro-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 118346776
(2-methyl-4-pyridinyl)-phenylmethanone
CID 12913274
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
(2-methyl-4-pyridinyl)methylcarbamic acid
CID 89157251
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid?
The IUPAC name of 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid (CID 162316545) is 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid?
The canonical SMILES for 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid is Cc1cc(Br)ccn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid?
The InChIKey is IPZMPOHKNSLPKU-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H6BrN.C4H4O4/c1-5-4-6(7)2-3-8-5;5-3(6)1-2-4(7)8/h2-4H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid?
4-bromo-2-methylpyridine;(E)-but-2-enedioic acid has a molecular weight of 288.10 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylpyridine;(E)-but-2-enedioic acid is sourced from PubChem (CID 162316545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).