2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide

C11H14BrN3O3 — CID 114048733

IUPAC2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H14BrN3O3/c1-2-14-10(16)7-13-6-8-4-3-5-9(11(8)12)15(17)18/h3-5,13H,2,6-7H2,1H3,(H,14,16)
InChIKeyCOQIOBMGBQAEEE-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.58
Rot. Bonds6

About 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide

2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide (PubChem CID 114048733) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
PubChem CID114048733
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H14BrN3O3/c1-2-14-10(16)7-13-6-8-4-3-5-9(11(8)12)15(17)18/h3-5,13H,2,6-7H2,1H3,(H,14,16)
InChIKeyCOQIOBMGBQAEEE-UHFFFAOYSA-N
XLogP1.58
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
N-hydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]acetamide
CID 91196196
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025353
N-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43398909
2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine
CID 66043777

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide (CID 114048733) is 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide is CCNC(=O)CNCc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide?
The InChIKey is COQIOBMGBQAEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-2-14-10(16)7-13-6-8-4-3-5-9(11(8)12)15(17)18/h3-5,13H,2,6-7H2,1H3,(H,14,16).
What are the key properties of 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide?
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide has a molecular weight of 316.16 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide is sourced from PubChem (CID 114048733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).