ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate

C11H11FN2O4 — CID 169480797

IUPACethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O4/c1-2-18-10(15)4-3-7-5-8(12)11(13)9(6-7)14(16)17/h3-6H,2,13H2,1H3
InChIKeyDRTVQXABTMUANA-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.89
Rot. Bonds4

About ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate

ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate (PubChem CID 169480797) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
PubChem CID169480797
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Nameethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O4/c1-2-18-10(15)4-3-7-5-8(12)11(13)9(6-7)14(16)17/h3-6H,2,13H2,1H3
InChIKeyDRTVQXABTMUANA-UHFFFAOYSA-N
XLogP1.89
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate (CID 169480797) is ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(F)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate?
The InChIKey is DRTVQXABTMUANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-2-18-10(15)4-3-7-5-8(12)11(13)9(6-7)14(16)17/h3-6H,2,13H2,1H3.
What are the key properties of ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate?
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate has a molecular weight of 254.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169480797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).