ethyl 2-(4-amino-3-nitrophenyl)acetate

C10H12N2O4 — CID 23450314

IUPACethyl 2-(4-amino-3-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-2-16-10(13)6-7-3-4-8(11)9(5-7)12(14)15/h3-5H,2,6,11H2,1H3
InChIKeyWQXMYFFEVKIQHU-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.28
Rot. Bonds4

About ethyl 2-(4-amino-3-nitrophenyl)acetate

ethyl 2-(4-amino-3-nitrophenyl)acetate (PubChem CID 23450314) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-nitrophenyl)acetate
PubChem CID23450314
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl 2-(4-amino-3-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-2-16-10(13)6-7-3-4-8(11)9(5-7)12(14)15/h3-5H,2,6,11H2,1H3
InChIKeyWQXMYFFEVKIQHU-UHFFFAOYSA-N
XLogP1.28
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
CID 174585118
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(4-amino-3-nitrophenyl)acetate (CID 23450314) is ethyl 2-(4-amino-3-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-amino-3-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(4-amino-3-nitrophenyl)acetate is CCOC(=O)Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-amino-3-nitrophenyl)acetate?
The InChIKey is WQXMYFFEVKIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-16-10(13)6-7-3-4-8(11)9(5-7)12(14)15/h3-5H,2,6,11H2,1H3.
What are the key properties of ethyl 2-(4-amino-3-nitrophenyl)acetate?
ethyl 2-(4-amino-3-nitrophenyl)acetate has a molecular weight of 224.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-nitrophenyl)acetate is sourced from PubChem (CID 23450314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).