(2-nitro-1-phenylethyl) 2-methylprop-2-enoate

C12H13NO4 — CID 70388318

IUPAC(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H13NO4/c1-9(2)12(14)17-11(8-13(15)16)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3
InChIKeyTWBZISYUFZXICQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.12
Rot. Bonds5

About (2-nitro-1-phenylethyl) 2-methylprop-2-enoate

(2-nitro-1-phenylethyl) 2-methylprop-2-enoate (PubChem CID 70388318) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
PubChem CID70388318
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H13NO4/c1-9(2)12(14)17-11(8-13(15)16)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3
InChIKeyTWBZISYUFZXICQ-UHFFFAOYSA-N
XLogP2.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
[1-phenyl-2-[trihydroxy(phenyl)-λ5-phosphanyl]ethyl] 2-methylprop-2-enoate
CID 70145187
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
(2-nitro-1-phenylethyl) formate
CID 57260888
(2-nitro-1-phenylethyl) nitrite
CID 163739993
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2-nitro-1-phenylethyl)benzene
CID 11521460
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylethyl) 2-methylprop-2-enoate?
The IUPAC name of (2-nitro-1-phenylethyl) 2-methylprop-2-enoate (CID 70388318) is (2-nitro-1-phenylethyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-nitro-1-phenylethyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-nitro-1-phenylethyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl) 2-methylprop-2-enoate?
The InChIKey is TWBZISYUFZXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(2)12(14)17-11(8-13(15)16)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3.
What are the key properties of (2-nitro-1-phenylethyl) 2-methylprop-2-enoate?
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl) 2-methylprop-2-enoate is sourced from PubChem (CID 70388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).