methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate

C16H14N2O5 — CID 66882226

IUPACmethyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Oc2ccc(N)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-22-16(19)9-2-11-10-14(7-8-15(11)18(20)21)23-13-5-3-12(17)4-6-13/h2-10H,17H2,1H3/b9-2+
InChIKeyPPZJRCQSFPALFN-XNWCZRBMSA-N
MW314.30 g/mol
LogP3.16
Rot. Bonds5

About methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate

methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate (PubChem CID 66882226) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate
PubChem CID66882226
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Oc2ccc(N)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-22-16(19)9-2-11-10-14(7-8-15(11)18(20)21)23-13-5-3-12(17)4-6-13/h2-10H,17H2,1H3/b9-2+
InChIKeyPPZJRCQSFPALFN-XNWCZRBMSA-N
XLogP3.16
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422
methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
CID 58683750
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate (CID 66882226) is methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Oc2ccc(N)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate?
The InChIKey is PPZJRCQSFPALFN-XNWCZRBMSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-16(19)9-2-11-10-14(7-8-15(11)18(20)21)23-13-5-3-12(17)4-6-13/h2-10H,17H2,1H3/b9-2+.
What are the key properties of methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate?
methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate has a molecular weight of 314.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 66882226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).