propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate

C12H12ClNO4 — CID 15679580

IUPACpropan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClNO4/c1-8(2)18-12(15)6-3-9-7-10(14(16)17)4-5-11(9)13/h3-8H,1-2H3/b6-3+
InChIKeyWWPUHEFLKUDHHV-ZZXKWVIFSA-N
MW269.68 g/mol
LogP3.21
Rot. Bonds4

About propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate

propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate (PubChem CID 15679580) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
PubChem CID15679580
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Namepropan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
SMILESCC(C)OC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClNO4/c1-8(2)18-12(15)6-3-9-7-10(14(16)17)4-5-11(9)13/h3-8H,1-2H3/b6-3+
InChIKeyWWPUHEFLKUDHHV-ZZXKWVIFSA-N
XLogP3.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 53.21
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

(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
CID 102196539
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985657
(E)-3-(2-chloro-5-nitrophenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553243

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate (CID 15679580) is propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate is CC(C)OC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
The InChIKey is WWPUHEFLKUDHHV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-8(2)18-12(15)6-3-9-7-10(14(16)17)4-5-11(9)13/h3-8H,1-2H3/b6-3+.
What are the key properties of propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate has a molecular weight of 269.68 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 15679580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).