ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate

C11H10ClNO5 — CID 134125641

IUPACethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H10ClNO5/c1-2-18-11(15)6-10(14)8-5-7(13(16)17)3-4-9(8)12/h3-6,14H,2H2,1H3/b10-6-
InChIKeyNXHOWRBDKBBAHG-POHAHGRESA-N
MW271.66 g/mol
LogP2.71
Rot. Bonds4

About ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate

ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate (PubChem CID 134125641) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
PubChem CID134125641
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Nameethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H10ClNO5/c1-2-18-11(15)6-10(14)8-5-7(13(16)17)3-4-9(8)12/h3-6,14H,2H2,1H3/b10-6-
InChIKeyNXHOWRBDKBBAHG-POHAHGRESA-N
XLogP2.71
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

ethyl (Z)-3-hydroxy-3-(5-nitro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 71081983
ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
CID 126603400
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
CID 161054765
CID 161054765
ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
CID 15535061
1-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 157321447
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate (CID 134125641) is ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate is CCOC(=O)/C=C(\O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is NXHOWRBDKBBAHG-POHAHGRESA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-2-18-11(15)6-10(14)8-5-7(13(16)17)3-4-9(8)12/h3-6,14H,2H2,1H3/b10-6-.
What are the key properties of ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 271.66 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 134125641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).