ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate

C16H17N3O4 — CID 2747634

IUPACethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c1-2-23-16(20)13(11-17)9-12-5-6-14(15(10-12)19(21)22)18-7-3-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyDJXVNIMMAODGSZ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate

ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate (PubChem CID 2747634) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
PubChem CID2747634
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Nameethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c1-2-23-16(20)13(11-17)9-12-5-6-14(15(10-12)19(21)22)18-7-3-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyDJXVNIMMAODGSZ-UHFFFAOYSA-N
XLogP2.67
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate (CID 2747634) is ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The InChIKey is DJXVNIMMAODGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-23-16(20)13(11-17)9-12-5-6-14(15(10-12)19(21)22)18-7-3-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate has a molecular weight of 315.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 2747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).