ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate

C12H12FNO4 — CID 121002140

IUPACethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C\c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FNO4/c1-3-18-12(15)8(2)6-9-4-5-10(13)11(7-9)14(16)17/h4-7H,3H2,1-2H3/b8-6-
InChIKeyLPNNJHQQVYWKMM-VURMDHGXSA-N
MW253.23 g/mol
LogP2.70
Rot. Bonds4

About ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate

ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate (PubChem CID 121002140) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
PubChem CID121002140
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Nameethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C\c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FNO4/c1-3-18-12(15)8(2)6-9-4-5-10(13)11(7-9)14(16)17/h4-7H,3H2,1-2H3/b8-6-
InChIKeyLPNNJHQQVYWKMM-VURMDHGXSA-N
XLogP2.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate
CID 143480080
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
(E)-4-(4-fluoro-3-nitrophenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093589
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate (CID 121002140) is ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C\c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate?
The InChIKey is LPNNJHQQVYWKMM-VURMDHGXSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-3-18-12(15)8(2)6-9-4-5-10(13)11(7-9)14(16)17/h4-7H,3H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate?
ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate has a molecular weight of 253.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 121002140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).