2-(N-methyl-4-nitroanilino)ethyl acetate

C11H14N2O4 — CID 91724161

IUPAC2-(N-methyl-4-nitroanilino)ethyl acetate
SMILESCC(=O)OCCN(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-9(14)17-8-7-12(2)10-3-5-11(6-4-10)13(15)16/h3-6H,7-8H2,1-2H3
InChIKeyVPIYCZLWLBPMPI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.59
Rot. Bonds5

About 2-(N-methyl-4-nitroanilino)ethyl acetate

2-(N-methyl-4-nitroanilino)ethyl acetate (PubChem CID 91724161) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(N-methyl-4-nitroanilino)ethyl acetate.

Molecular Properties

Compound Name2-(N-methyl-4-nitroanilino)ethyl acetate
PubChem CID91724161
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(N-methyl-4-nitroanilino)ethyl acetate
SMILESCC(=O)OCCN(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-9(14)17-8-7-12(2)10-3-5-11(6-4-10)13(15)16/h3-6H,7-8H2,1-2H3
InChIKeyVPIYCZLWLBPMPI-UHFFFAOYSA-N
XLogP1.59
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate
CID 47079543
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
CID 102404567
5-(4-nitrophenyl)pentyl acetate
CID 101451915
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
CID 175109700
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide
CID 134884336
6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
CID 54010874
acetyloxymethyl 4-nitrobenzoate
CID 141015778

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-nitroanilino)ethyl acetate?
The IUPAC name of 2-(N-methyl-4-nitroanilino)ethyl acetate (CID 91724161) is 2-(N-methyl-4-nitroanilino)ethyl acetate.
What is the SMILES notation for 2-(N-methyl-4-nitroanilino)ethyl acetate?
The canonical SMILES for 2-(N-methyl-4-nitroanilino)ethyl acetate is CC(=O)OCCN(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(N-methyl-4-nitroanilino)ethyl acetate?
The InChIKey is VPIYCZLWLBPMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-9(14)17-8-7-12(2)10-3-5-11(6-4-10)13(15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-(N-methyl-4-nitroanilino)ethyl acetate?
2-(N-methyl-4-nitroanilino)ethyl acetate has a molecular weight of 238.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-nitroanilino)ethyl acetate is sourced from PubChem (CID 91724161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).