methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate

C15H15N3O5 — CID 6183650

IUPACmethyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O5/c1-22-15(19)12(10-16)8-11-2-3-13(14(9-11)18(20)21)17-4-6-23-7-5-17/h2-3,8-9H,4-7H2,1H3/b12-8+
InChIKeyCZFSJQSMRFQFBP-XYOKQWHBSA-N
MW317.30 g/mol
LogP1.51
Rot. Bonds4

About methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate

methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate (PubChem CID 6183650) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
PubChem CID6183650
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namemethyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O5/c1-22-15(19)12(10-16)8-11-2-3-13(14(9-11)18(20)21)17-4-6-23-7-5-17/h2-3,8-9H,4-7H2,1H3/b12-8+
InChIKeyCZFSJQSMRFQFBP-XYOKQWHBSA-N
XLogP1.51
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate (CID 6183650) is methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The InChIKey is CZFSJQSMRFQFBP-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-22-15(19)12(10-16)8-11-2-3-13(14(9-11)18(20)21)17-4-6-23-7-5-17/h2-3,8-9H,4-7H2,1H3/b12-8+.
What are the key properties of methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate has a molecular weight of 317.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6183650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).