2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate

C14H12N2O5 — CID 54352274

IUPAC2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
SMILESN#CCCOC(=O)CC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c15-8-3-9-21-14(18)10-12(17)7-6-11-4-1-2-5-13(11)16(19)20/h1-2,4-7H,3,9-10H2
InChIKeyUGPHVBCAQVRQLB-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.02
Rot. Bonds7

About 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate

2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate (PubChem CID 54352274) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
PubChem CID54352274
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
SMILESN#CCCOC(=O)CC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c15-8-3-9-21-14(18)10-12(17)7-6-11-4-1-2-5-13(11)16(19)20/h1-2,4-7H,3,9-10H2
InChIKeyUGPHVBCAQVRQLB-UHFFFAOYSA-N
XLogP2.02
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 70036180
2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate
CID 54270534
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
The IUPAC name of 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate (CID 54352274) is 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate.
What is the SMILES notation for 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
The canonical SMILES for 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate is N#CCCOC(=O)CC(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
The InChIKey is UGPHVBCAQVRQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-8-3-9-21-14(18)10-12(17)7-6-11-4-1-2-5-13(11)16(19)20/h1-2,4-7H,3,9-10H2.
What are the key properties of 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate has a molecular weight of 288.26 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54352274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).