methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate

C12H10ClNO5 — CID 54133752

IUPACmethyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
SMILESCOC(=O)CC(=O)C=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H10ClNO5/c1-19-12(16)7-10(15)4-2-8-6-9(14(17)18)3-5-11(8)13/h2-6H,7H2,1H3
InChIKeyNWEMMTRUSLKVJY-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.39
Rot. Bonds5

About methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate

methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate (PubChem CID 54133752) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
PubChem CID54133752
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Namemethyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
SMILESCOC(=O)CC(=O)C=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H10ClNO5/c1-19-12(16)7-10(15)4-2-8-6-9(14(17)18)3-5-11(8)13/h2-6H,7H2,1H3
InChIKeyNWEMMTRUSLKVJY-UHFFFAOYSA-N
XLogP2.39
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

Analyze methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
CID 102196539
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
CID 20848245
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
(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 methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate?
The IUPAC name of methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate (CID 54133752) is methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate.
What is the SMILES notation for methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate?
The canonical SMILES for methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate is COC(=O)CC(=O)C=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate?
The InChIKey is NWEMMTRUSLKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5/c1-19-12(16)7-10(15)4-2-8-6-9(14(17)18)3-5-11(8)13/h2-6H,7H2,1H3.
What are the key properties of methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate?
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate has a molecular weight of 283.67 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54133752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).