2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline

C12H15BrN2O4 — CID 133459089

IUPAC2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
SMILESCC1(CCNc2ccc([N+](=O)[O-])cc2Br)OCCO1
InChIInChI=1S/C12H15BrN2O4/c1-12(18-6-7-19-12)4-5-14-11-3-2-9(15(16)17)8-10(11)13/h2-3,8,14H,4-7H2,1H3
InChIKeyZBHLKWLKOBXRFG-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.92
Rot. Bonds5

About 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline

2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline (PubChem CID 133459089) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
PubChem CID133459089
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
SMILESCC1(CCNc2ccc([N+](=O)[O-])cc2Br)OCCO1
InChIInChI=1S/C12H15BrN2O4/c1-12(18-6-7-19-12)4-5-14-11-3-2-9(15(16)17)8-10(11)13/h2-3,8,14H,4-7H2,1H3
InChIKeyZBHLKWLKOBXRFG-UHFFFAOYSA-N
XLogP2.92
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63318624
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline (CID 133459089) is 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline is CC1(CCNc2ccc([N+](=O)[O-])cc2Br)OCCO1.
What is the InChIKey of 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
The InChIKey is ZBHLKWLKOBXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(18-6-7-19-12)4-5-14-11-3-2-9(15(16)17)8-10(11)13/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline?
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline has a molecular weight of 331.17 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 133459089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).