(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid

C13H8ClNO4S — CID 43352781

IUPAC(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIInChI=1S/C13H8ClNO4S/c14-11-4-3-9(15(18)19)6-8(11)7-10(13(16)17)12-2-1-5-20-12/h1-7H,(H,16,17)/b10-7-
InChIKeyRGVRNXWMFOKBKC-YFHOEESVSA-N
MW309.73 g/mol
LogP3.93
Rot. Bonds4

About (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 43352781) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID43352781
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIInChI=1S/C13H8ClNO4S/c14-11-4-3-9(15(18)19)6-8(11)7-10(13(16)17)12-2-1-5-20-12/h1-7H,(H,16,17)/b10-7-
InChIKeyRGVRNXWMFOKBKC-YFHOEESVSA-N
XLogP3.93
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.93
H-Bond Donors ≤ 51
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

3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
CID 2978048
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 43352781) is (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1cccs1.
What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is RGVRNXWMFOKBKC-YFHOEESVSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-11-4-3-9(15(18)19)6-8(11)7-10(13(16)17)12-2-1-5-20-12/h1-7H,(H,16,17)/b10-7-.
What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 309.73 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 43352781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).