ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate

C12H10ClNO5 — CID 18358893

IUPACethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClNO5/c1-2-19-11(16)7-6-10(15)12-8(13)4-3-5-9(12)14(17)18/h3-5,10,15H,2H2,1H3
InChIKeySIQDRKMOYHEXFQ-UHFFFAOYSA-N
MW283.67 g/mol
LogP1.85
Rot. Bonds3

About ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate

ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate (PubChem CID 18358893) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
PubChem CID18358893
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Nameethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClNO5/c1-2-19-11(16)7-6-10(15)12-8(13)4-3-5-9(12)14(17)18/h3-5,10,15H,2H2,1H3
InChIKeySIQDRKMOYHEXFQ-UHFFFAOYSA-N
XLogP1.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 15672998
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate?
The IUPAC name of ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate (CID 18358893) is ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate.
What is the SMILES notation for ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate?
The canonical SMILES for ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate is CCOC(=O)C#CC(O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate?
The InChIKey is SIQDRKMOYHEXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5/c1-2-19-11(16)7-6-10(15)12-8(13)4-3-5-9(12)14(17)18/h3-5,10,15H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate?
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate has a molecular weight of 283.67 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate is sourced from PubChem (CID 18358893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).