2-(4-nitroanilino)ethyl acetate

C10H12N2O4 — CID 18698654

IUPAC2-(4-nitroanilino)ethyl acetate
SMILESCC(=O)OCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4/c1-8(13)16-7-6-11-9-2-4-10(5-3-9)12(14)15/h2-5,11H,6-7H2,1H3
InChIKeyWZYQHQKYGRIWQB-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.57
Rot. Bonds5

About 2-(4-nitroanilino)ethyl acetate

2-(4-nitroanilino)ethyl acetate (PubChem CID 18698654) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(4-nitroanilino)ethyl acetate.

Molecular Properties

Compound Name2-(4-nitroanilino)ethyl acetate
PubChem CID18698654
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(4-nitroanilino)ethyl acetate
SMILESCC(=O)OCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4/c1-8(13)16-7-6-11-9-2-4-10(5-3-9)12(14)15/h2-5,11H,6-7H2,1H3
InChIKeyWZYQHQKYGRIWQB-UHFFFAOYSA-N
XLogP1.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-Ethyl-4-nitroaniline
CID 19318
4-(4-Nitrophenylazo)-N-(2-cyanoethyl)-N-(2-acetoxyethyl)aniline
CID 110106
Glycine, N-(m-nitrophenyl)-
CID 25089
Glycine, N-(4-nitrophenyl)-
CID 12095
4-(4-Nitrophenyl)morpholine
CID 25222
N-Phenylglycine ethyl ester
CID 75190
Benzenamine, N-(1-methylethyl)-4-nitro-
CID 32833
2-Morpholin-4-yl-N-(4-nitro-phenyl)-acetamide
CID 2837466
Glycine, N-(m-nitrophenyl)-, ethyl ester
CID 19172
Ethyl 2-(phenylamino)propanoate
CID 296040
Methyl 2-(phenylamino)acetate
CID 571509
Glycine, N-(o-nitrophenyl)-, ethyl ester
CID 21555

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)ethyl acetate?
The IUPAC name of 2-(4-nitroanilino)ethyl acetate (CID 18698654) is 2-(4-nitroanilino)ethyl acetate.
What is the SMILES notation for 2-(4-nitroanilino)ethyl acetate?
The canonical SMILES for 2-(4-nitroanilino)ethyl acetate is CC(=O)OCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitroanilino)ethyl acetate?
The InChIKey is WZYQHQKYGRIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-8(13)16-7-6-11-9-2-4-10(5-3-9)12(14)15/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-(4-nitroanilino)ethyl acetate?
2-(4-nitroanilino)ethyl acetate has a molecular weight of 224.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)ethyl acetate is sourced from PubChem (CID 18698654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).