5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline

C15H21BrN2O3 — CID 163211561

IUPAC5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
SMILESC[C@H](CCC1OC1(C)C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O3/c1-10(4-7-14-15(2,3)21-14)9-17-12-8-11(16)5-6-13(12)18(19)20/h5-6,8,10,14,17H,4,7,9H2,1-3H3/t10-,14?/m1/s1
InChIKeyIFYMRZHPJXBPND-IAPIXIRKSA-N
MW357.25 g/mol
LogP4.36
Rot. Bonds7

About 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline

5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline (PubChem CID 163211561) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
PubChem CID163211561
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
SMILESC[C@H](CCC1OC1(C)C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O3/c1-10(4-7-14-15(2,3)21-14)9-17-12-8-11(16)5-6-13(12)18(19)20/h5-6,8,10,14,17H,4,7,9H2,1-3H3/t10-,14?/m1/s1
InChIKeyIFYMRZHPJXBPND-IAPIXIRKSA-N
XLogP4.36
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.36
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline
CID 133388859
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
CID 65341682
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline (CID 163211561) is 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline is C[C@H](CCC1OC1(C)C)CNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline?
The InChIKey is IFYMRZHPJXBPND-IAPIXIRKSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(4-7-14-15(2,3)21-14)9-17-12-8-11(16)5-6-13(12)18(19)20/h5-6,8,10,14,17H,4,7,9H2,1-3H3/t10-,14?/m1/s1.
What are the key properties of 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline?
5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline has a molecular weight of 357.25 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline is sourced from PubChem (CID 163211561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).