2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline

C11H15BrN2O3 — CID 115658462

IUPAC2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
SMILESCOC(C)(C)CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H15BrN2O3/c1-11(2,17-3)7-13-10-5-4-8(14(15)16)6-9(10)12/h4-6,13H,7H2,1-3H3
InChIKeyHKBBZALOCOICIO-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.19
Rot. Bonds5

About 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline

2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline (PubChem CID 115658462) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
PubChem CID115658462
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
SMILESCOC(C)(C)CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H15BrN2O3/c1-11(2,17-3)7-13-10-5-4-8(14(15)16)6-9(10)12/h4-6,13H,7H2,1-3H3
InChIKeyHKBBZALOCOICIO-UHFFFAOYSA-N
XLogP3.19
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline (CID 115658462) is 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline is COC(C)(C)CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline?
The InChIKey is HKBBZALOCOICIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-11(2,17-3)7-13-10-5-4-8(14(15)16)6-9(10)12/h4-6,13H,7H2,1-3H3.
What are the key properties of 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline?
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline has a molecular weight of 303.16 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline is sourced from PubChem (CID 115658462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).