2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid

C14H17BrN2O4 — CID 63500765

IUPAC2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
SMILESO=C(O)C(Nc1ccc(Br)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H17BrN2O4/c15-10-6-7-11(12(8-10)17(20)21)16-13(14(18)19)9-4-2-1-3-5-9/h6-9,13,16H,1-5H2,(H,18,19)
InChIKeyLTUARKWXRUSGJH-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.80
Rot. Bonds5

About 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid

2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid (PubChem CID 63500765) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
PubChem CID63500765
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
SMILESO=C(O)C(Nc1ccc(Br)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H17BrN2O4/c15-10-6-7-11(12(8-10)17(20)21)16-13(14(18)19)9-4-2-1-3-5-9/h6-9,13,16H,1-5H2,(H,18,19)
InChIKeyLTUARKWXRUSGJH-UHFFFAOYSA-N
XLogP3.80
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.80
H-Bond Donors ≤ 52
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-(4-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 62697134
2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid
CID 63077083
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
2-(5-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 115469364
4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62047256
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 43746560
1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea
CID 78899342
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
2-(4-chloro-2-cyanoanilino)-2-cyclohexylacetic acid
CID 62494148
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid?
The IUPAC name of 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid (CID 63500765) is 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid.
What is the SMILES notation for 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid?
The canonical SMILES for 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid is O=C(O)C(Nc1ccc(Br)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid?
The InChIKey is LTUARKWXRUSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-10-6-7-11(12(8-10)17(20)21)16-13(14(18)19)9-4-2-1-3-5-9/h6-9,13,16H,1-5H2,(H,18,19).
What are the key properties of 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid?
2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid has a molecular weight of 357.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid is sourced from PubChem (CID 63500765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).