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

C13H15NO5 — CID 54772041

IUPACpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO5/c1-3-7-19-13(16)9(2)12(15)10-5-4-6-11(8-10)14(17)18/h4-6,8,12,15H,2-3,7H2,1H3
InChIKeyNMRXSKYFNKMVRM-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.14
Rot. Bonds6

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

propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (PubChem CID 54772041) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
PubChem CID54772041
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namepropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO5/c1-3-7-19-13(16)9(2)12(15)10-5-4-6-11(8-10)14(17)18/h4-6,8,12,15H,2-3,7H2,1H3
InChIKeyNMRXSKYFNKMVRM-UHFFFAOYSA-N
XLogP2.14
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (CID 54772041) is propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OCCC)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is NMRXSKYFNKMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-7-19-13(16)9(2)12(15)10-5-4-6-11(8-10)14(17)18/h4-6,8,12,15H,2-3,7H2,1H3.
What are the key properties of propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 265.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 54772041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).