6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid

C12H13BrN2O5 — CID 79767512

IUPAC6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O5/c13-9-6-5-8(7-10(9)15(19)20)14-11(16)3-1-2-4-12(17)18/h5-7H,1-4H2,(H,14,16)(H,17,18)
InChIKeyCDWMNAVYNMCYLR-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.94
Rot. Bonds7

About 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid

6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid (PubChem CID 79767512) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
PubChem CID79767512
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O5/c13-9-6-5-8(7-10(9)15(19)20)14-11(16)3-1-2-4-12(17)18/h5-7H,1-4H2,(H,14,16)(H,17,18)
InChIKeyCDWMNAVYNMCYLR-UHFFFAOYSA-N
XLogP2.94
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673
N-(3-bromo-4-nitrophenyl)-5-hydroxypentanamide
CID 82865508
N-(3-bromo-4-nitrophenyl)-5-chloropentanamide
CID 82864603
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 79768241
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-(4-bromo-3-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 79758410
5-bromo-N-(4-ethyl-3-nitrophenyl)pentanamide
CID 114014780
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid (CID 79767512) is 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid?
The InChIKey is CDWMNAVYNMCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-9-6-5-8(7-10(9)15(19)20)14-11(16)3-1-2-4-12(17)18/h5-7H,1-4H2,(H,14,16)(H,17,18).
What are the key properties of 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid?
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid has a molecular weight of 345.15 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid is sourced from PubChem (CID 79767512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).