(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid

C10H9BrN2O5 — CID 113359261

IUPAC(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
SMILESC/C(=C/Cn1cc(Br)c(=O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H9BrN2O5/c1-6(10(15)16)2-3-12-4-7(11)9(14)8(5-12)13(17)18/h2,4-5H,3H2,1H3,(H,15,16)/b6-2-
InChIKeyNJXNSNQYAIGOIL-KXFIGUGUSA-N
MW317.10 g/mol
LogP1.55
Rot. Bonds4

About (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid

(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid (PubChem CID 113359261) has the molecular formula C10H9BrN2O5 and a molecular weight of 317.10 g/mol. Its IUPAC name is (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
PubChem CID113359261
Molecular FormulaC10H9BrN2O5
Molecular Weight317.10 g/mol
Exact Mass315.97
IUPAC Name(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
SMILESC/C(=C/Cn1cc(Br)c(=O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H9BrN2O5/c1-6(10(15)16)2-3-12-4-7(11)9(14)8(5-12)13(17)18/h2,4-5H,3H2,1H3,(H,15,16)/b6-2-
InChIKeyNJXNSNQYAIGOIL-KXFIGUGUSA-N
XLogP1.55
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
CID 115701820
3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
CID 103962147
3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
CID 113359273
2-methyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77075252
3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
CID 103962151
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid (CID 113359261) is (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid is C/C(=C/Cn1cc(Br)c(=O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid?
The InChIKey is NJXNSNQYAIGOIL-KXFIGUGUSA-N. The full InChI is InChI=1S/C10H9BrN2O5/c1-6(10(15)16)2-3-12-4-7(11)9(14)8(5-12)13(17)18/h2,4-5H,3H2,1H3,(H,15,16)/b6-2-.
What are the key properties of (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid?
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid has a molecular weight of 317.10 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 113359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).