methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate

C11H11ClN2O4 — CID 170501485

IUPACmethyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cnc(Cl)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H11ClN2O4/c1-7-8(4-3-5-9(15)18-2)6-13-11(12)10(7)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyBPIMSCSQLSPRKB-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.53
Rot. Bonds4

About methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate

methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate (PubChem CID 170501485) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate
PubChem CID170501485
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Namemethyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cnc(Cl)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H11ClN2O4/c1-7-8(4-3-5-9(15)18-2)6-13-11(12)10(7)14(16)17/h3-4,6H,5H2,1-2H3
InChIKeyBPIMSCSQLSPRKB-UHFFFAOYSA-N
XLogP2.53
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

3-(6-chloro-4-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474164
4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-en-1-ol
CID 170477151
N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169466149
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal
CID 170482542
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
methyl 4-(5-methyl-2-pyridinyl)but-3-enoate
CID 170500370
methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
CID 62102190

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate?
The IUPAC name of methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate (CID 170501485) is methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate.
What is the SMILES notation for methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate?
The canonical SMILES for methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate is COC(=O)CC=Cc1cnc(Cl)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate?
The InChIKey is BPIMSCSQLSPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-7-8(4-3-5-9(15)18-2)6-13-11(12)10(7)14(16)17/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate?
methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate has a molecular weight of 270.67 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate is sourced from PubChem (CID 170501485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).