ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate

C13H15NO6 — CID 101033045

IUPACethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-4-20-13(16)8(2)12(15)9-6-5-7-10(19-3)11(9)14(17)18/h5-7,12,15H,2,4H2,1,3H3
InChIKeyHKTGGQOFCHITTR-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate

ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate (PubChem CID 101033045) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
PubChem CID101033045
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-4-20-13(16)8(2)12(15)9-6-5-7-10(19-3)11(9)14(17)18/h5-7,12,15H,2,4H2,1,3H3
InChIKeyHKTGGQOFCHITTR-UHFFFAOYSA-N
XLogP1.76
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate
CID 102413831
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
CID 11208654
2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
CID 104571808
2-(3-methoxy-2-nitrophenyl)propanal
CID 134639975
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 134085677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate (CID 101033045) is ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1cccc(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is HKTGGQOFCHITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-4-20-13(16)8(2)12(15)9-6-5-7-10(19-3)11(9)14(17)18/h5-7,12,15H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate?
ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 281.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 101033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).