methyl 4-(3-nitro-2-pyridinyl)but-3-enoate

C10H10N2O4 — CID 170500856

IUPACmethyl 4-(3-nitro-2-pyridinyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-16-10(13)6-2-4-8-9(12(14)15)5-3-7-11-8/h2-5,7H,6H2,1H3
InChIKeySHWNTKVKWGJLCV-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.57
Rot. Bonds4

About methyl 4-(3-nitro-2-pyridinyl)but-3-enoate

methyl 4-(3-nitro-2-pyridinyl)but-3-enoate (PubChem CID 170500856) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 4-(3-nitro-2-pyridinyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-nitro-2-pyridinyl)but-3-enoate
PubChem CID170500856
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl 4-(3-nitro-2-pyridinyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-16-10(13)6-2-4-8-9(12(14)15)5-3-7-11-8/h2-5,7H,6H2,1H3
InChIKeySHWNTKVKWGJLCV-UHFFFAOYSA-N
XLogP1.57
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
methyl 4-(3-chloro-2-pyridinyl)but-3-enoate
CID 170500349
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
dimethyl 2-[(3-nitro-2-pyridinyl)sulfanylmethylidene]propanedioate
CID 13236985
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate
CID 170501485
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
3-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789389

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-nitro-2-pyridinyl)but-3-enoate?
The IUPAC name of methyl 4-(3-nitro-2-pyridinyl)but-3-enoate (CID 170500856) is methyl 4-(3-nitro-2-pyridinyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-nitro-2-pyridinyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-nitro-2-pyridinyl)but-3-enoate is COC(=O)CC=Cc1ncccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-nitro-2-pyridinyl)but-3-enoate?
The InChIKey is SHWNTKVKWGJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-16-10(13)6-2-4-8-9(12(14)15)5-3-7-11-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 4-(3-nitro-2-pyridinyl)but-3-enoate?
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate has a molecular weight of 222.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-nitro-2-pyridinyl)but-3-enoate is sourced from PubChem (CID 170500856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).