2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate

C12H14N2O4 — CID 19788382

IUPAC2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14N2O4/c1-8(2)12(15)18-6-5-9-7-10(14(16)17)3-4-11(9)13/h3-4,7H,1,5-6,13H2,2H3
InChIKeyRUGJEQYHCLKOEL-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.84
Rot. Bonds5

About 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate

2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate (PubChem CID 19788382) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate
PubChem CID19788382
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14N2O4/c1-8(2)12(15)18-6-5-9-7-10(14(16)17)3-4-11(9)13/h3-4,7H,1,5-6,13H2,2H3
InChIKeyRUGJEQYHCLKOEL-UHFFFAOYSA-N
XLogP1.84
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
4-nitro-2-propylaniline
CID 21492038
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]sulfonylphenyl]ethyl 2-methylprop-2-enoate
CID 67831254
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
CID 62193048
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
CID 102404567
N-[2-(2-hydroxyethyl)-4-nitrophenyl]acetamide
CID 141224369

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate (CID 19788382) is 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is RUGJEQYHCLKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(2)12(15)18-6-5-9-7-10(14(16)17)3-4-11(9)13/h3-4,7H,1,5-6,13H2,2H3.
What are the key properties of 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate?
2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19788382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).