4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid

C10H10N2O4 — CID 170483903

IUPAC4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
SMILESCc1ncc(C=CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-7-9(12(15)16)5-8(6-11-7)3-2-4-10(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyJBFLTTOTGQOFHH-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.79
Rot. Bonds4

About 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid

4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid (PubChem CID 170483903) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
PubChem CID170483903
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
SMILESCc1ncc(C=CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-7-9(12(15)16)5-8(6-11-7)3-2-4-10(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyJBFLTTOTGQOFHH-UHFFFAOYSA-N
XLogP1.79
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
CID 170484350
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170483915
N-[3-(6-chloro-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169465794
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
2,5-dimethyl-3-nitropyridine
CID 12626468
2-methyl-5-(6-methyl-5-nitro-3-pyridinyl)-3-nitropyridine
CID 66524275
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
(6-methyl-5-nitro-3-pyridinyl)urea
CID 175936167

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid?
The IUPAC name of 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid (CID 170483903) is 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid.
What is the SMILES notation for 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid?
The canonical SMILES for 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid is Cc1ncc(C=CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid?
The InChIKey is JBFLTTOTGQOFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7-9(12(15)16)5-8(6-11-7)3-2-4-10(13)14/h2-3,5-6H,4H2,1H3,(H,13,14).
What are the key properties of 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid?
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid is sourced from PubChem (CID 170483903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).