methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate

C12H12ClNO5 — CID 77075005

IUPACmethyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClNO5/c1-8(12(15)18-2)5-6-19-11-7-9(14(16)17)3-4-10(11)13/h3-5,7H,6H2,1-2H3
InChIKeyGLPMWAAMPDBSEG-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.75
Rot. Bonds5

About methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate

methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate (PubChem CID 77075005) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
PubChem CID77075005
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Namemethyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClNO5/c1-8(12(15)18-2)5-6-19-11-7-9(14(16)17)3-4-10(11)13/h3-5,7H,6H2,1-2H3
InChIKeyGLPMWAAMPDBSEG-UHFFFAOYSA-N
XLogP2.75
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.75
H-Bond Donors ≤ 50
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-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
methyl 2-methyl-4-[(2-nitro-3-pyridinyl)oxy]but-2-enoate
CID 77074652
methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
CID 103201508
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103067273
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate (CID 77075005) is methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate is COC(=O)C(C)=CCOc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate?
The InChIKey is GLPMWAAMPDBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-8(12(15)18-2)5-6-19-11-7-9(14(16)17)3-4-10(11)13/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate?
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate has a molecular weight of 285.68 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate is sourced from PubChem (CID 77075005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).