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

C14H17NO5 — CID 165388366

IUPAC2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC(C)C)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-9(2)8-20-14(17)10(3)13(16)11-5-4-6-12(7-11)15(18)19/h4-7,9,13,16H,3,8H2,1-2H3
InChIKeyDCNNNKGVOGLXPG-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.38
Rot. Bonds6

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

2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (PubChem CID 165388366) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
PubChem CID165388366
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC(C)C)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-9(2)8-20-14(17)10(3)13(16)11-5-4-6-12(7-11)15(18)19/h4-7,9,13,16H,3,8H2,1-2H3
InChIKeyDCNNNKGVOGLXPG-UHFFFAOYSA-N
XLogP2.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.38
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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Related Compounds

butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 11961806
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (CID 165388366) is 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OCC(C)C)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is DCNNNKGVOGLXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(2)8-20-14(17)10(3)13(16)11-5-4-6-12(7-11)15(18)19/h4-7,9,13,16H,3,8H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 165388366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).