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

C14H16N2O5 — CID 2794875

IUPACmethyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-20-14(17)5-3-11-2-4-12(13(10-11)16(18)19)15-6-8-21-9-7-15/h2-5,10H,6-9H2,1H3
InChIKeyYUDCUKRNJBKFCH-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.62
Rot. Bonds4

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

methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate (PubChem CID 2794875) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
PubChem CID2794875
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-20-14(17)5-3-11-2-4-12(13(10-11)16(18)19)15-6-8-21-9-7-15/h2-5,10H,6-9H2,1H3
InChIKeyYUDCUKRNJBKFCH-UHFFFAOYSA-N
XLogP1.62
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.62
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': '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

methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 6216613
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 17334740

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate (CID 2794875) is methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate is COC(=O)C=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The InChIKey is YUDCUKRNJBKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-14(17)5-3-11-2-4-12(13(10-11)16(18)19)15-6-8-21-9-7-15/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate has a molecular weight of 292.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2794875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).