(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal

C12H15BrN2O3 — CID 163211562

IUPAC(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
SMILESC[C@H](CCC=O)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-9(3-2-6-16)8-14-11-7-10(13)4-5-12(11)15(17)18/h4-7,9,14H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyRUPIJLJLQXPBTK-SECBINFHSA-N
MW315.17 g/mol
LogP3.38
Rot. Bonds7

About (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal

(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal (PubChem CID 163211562) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal.

Molecular Properties

Compound Name(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
PubChem CID163211562
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
SMILESC[C@H](CCC=O)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-9(3-2-6-16)8-14-11-7-10(13)4-5-12(11)15(17)18/h4-7,9,14H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyRUPIJLJLQXPBTK-SECBINFHSA-N
XLogP3.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
CID 163211561
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
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
CID 176615696

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal?
The IUPAC name of (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal (CID 163211562) is (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal.
What is the SMILES notation for (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal?
The canonical SMILES for (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal is C[C@H](CCC=O)CNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal?
The InChIKey is RUPIJLJLQXPBTK-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-9(3-2-6-16)8-14-11-7-10(13)4-5-12(11)15(17)18/h4-7,9,14H,2-3,8H2,1H3/t9-/m1/s1.
What are the key properties of (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal?
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal has a molecular weight of 315.17 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal is sourced from PubChem (CID 163211562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).