methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate

C15H14N2O5 — CID 10662091

IUPACmethyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N2O5/c1-21-15(18)11-4-2-3-10(7-11)9-22-12-5-6-13(16)14(8-12)17(19)20/h2-8H,9,16H2,1H3
InChIKeyZSPXDPZTROIUSI-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.54
Rot. Bonds5

About methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate

methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate (PubChem CID 10662091) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
PubChem CID10662091
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N2O5/c1-21-15(18)11-4-2-3-10(7-11)9-22-12-5-6-13(16)14(8-12)17(19)20/h2-8H,9,16H2,1H3
InChIKeyZSPXDPZTROIUSI-UHFFFAOYSA-N
XLogP2.54
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate?
The IUPAC name of methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate (CID 10662091) is methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate is COC(=O)c1cccc(COc2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate?
The InChIKey is ZSPXDPZTROIUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-21-15(18)11-4-2-3-10(7-11)9-22-12-5-6-13(16)14(8-12)17(19)20/h2-8H,9,16H2,1H3.
What are the key properties of methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate?
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate has a molecular weight of 302.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate is sourced from PubChem (CID 10662091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).