tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate

C13H14ClNO4 — CID 76657442

IUPACtert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClNO4/c1-13(2,3)19-12(16)7-5-9-4-6-10(14)11(8-9)15(17)18/h4-8H,1-3H3
InChIKeyHSRRZIUQYVNWQZ-UHFFFAOYSA-N
MW283.71 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate

tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 76657442) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID76657442
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Nametert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClNO4/c1-13(2,3)19-12(16)7-5-9-4-6-10(14)11(8-9)15(17)18/h4-8H,1-3H3
InChIKeyHSRRZIUQYVNWQZ-UHFFFAOYSA-N
XLogP3.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.60
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

tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76856945
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
CID 166794224
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 76657442) is tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is HSRRZIUQYVNWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2,3)19-12(16)7-5-9-4-6-10(14)11(8-9)15(17)18/h4-8H,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate?
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 283.71 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 76657442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).