2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid

C11H16N4O4 — CID 69230228

IUPAC2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
SMILESCN(CCN(C)c1cccc(N)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H16N4O4/c1-13(6-7-14(2)11(16)17)9-5-3-4-8(12)10(9)15(18)19/h3-5H,6-7,12H2,1-2H3,(H,16,17)
InChIKeyQAANCLXQCWJZSP-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.22
Rot. Bonds5

About 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid

2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid (PubChem CID 69230228) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
PubChem CID69230228
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
SMILESCN(CCN(C)c1cccc(N)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H16N4O4/c1-13(6-7-14(2)11(16)17)9-5-3-4-8(12)10(9)15(18)19/h3-5H,6-7,12H2,1-2H3,(H,16,17)
InChIKeyQAANCLXQCWJZSP-UHFFFAOYSA-N
XLogP1.22
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
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

2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918451
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
(3-amino-2-nitrophenyl)-phenylsulfamic acid
CID 150131186
3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80817426
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
CID 80806176
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80796745
2-(2-amino-5-fluoro-N-methylanilino)ethyl-methylcarbamic acid
CID 135325242
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 146478952
3-(3-hydrazinyl-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918774

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid?
The IUPAC name of 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid (CID 69230228) is 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid.
What is the SMILES notation for 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid?
The canonical SMILES for 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid is CN(CCN(C)c1cccc(N)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid?
The InChIKey is QAANCLXQCWJZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-13(6-7-14(2)11(16)17)9-5-3-4-8(12)10(9)15(18)19/h3-5H,6-7,12H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid?
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid has a molecular weight of 268.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid is sourced from PubChem (CID 69230228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).