(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid

C14H15NO6 — CID 174758102

IUPAC(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C(=C\C(=O)O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C14H15NO6/c1-4-21-14(18)12(7-13(16)17)11-6-10(15(19)20)5-8(2)9(11)3/h5-7H,4H2,1-3H3,(H,16,17)/b12-7-
InChIKeyKYKBSYUTFJWYJP-GHXNOFRVSA-N
MW293.28 g/mol
LogP2.24
Rot. Bonds5

About (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid

(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 174758102) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID174758102
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C(=C\C(=O)O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C14H15NO6/c1-4-21-14(18)12(7-13(16)17)11-6-10(15(19)20)5-8(2)9(11)3/h5-7H,4H2,1-3H3,(H,16,17)/b12-7-
InChIKeyKYKBSYUTFJWYJP-GHXNOFRVSA-N
XLogP2.24
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
CID 158548849
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
ethyl (Z)-3-(2-formyl-5-nitro-3-pyridinyl)-3-hydroxyprop-2-enoate
CID 126603400
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
ethyl (Z)-3-hydroxy-3-(5-nitro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 71081983
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid (CID 174758102) is (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C(=C\C(=O)O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is KYKBSYUTFJWYJP-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H15NO6/c1-4-21-14(18)12(7-13(16)17)11-6-10(15(19)20)5-8(2)9(11)3/h5-7H,4H2,1-3H3,(H,16,17)/b12-7-.
What are the key properties of (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid?
(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 174758102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).