(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride

C11H15BrClN3O3 — CID 131729090

IUPAC(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Br)ccc1N[C@H]1CCNC[C@@H]1O
InChIInChI=1S/C11H14BrN3O3.ClH/c12-7-1-2-8(10(5-7)15(17)18)14-9-3-4-13-6-11(9)16;/h1-2,5,9,11,13-14,16H,3-4,6H2;1H/t9-,11-;/m0./s1
InChIKeyLDSWIZQULAPCAB-ROLPUNSJSA-N
MW352.62 g/mol
LogP1.91
Rot. Bonds3

About (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride

(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride (PubChem CID 131729090) has the molecular formula C11H15BrClN3O3 and a molecular weight of 352.62 g/mol. Its IUPAC name is (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
PubChem CID131729090
Molecular FormulaC11H15BrClN3O3
Molecular Weight352.62 g/mol
Exact Mass351.00
IUPAC Name(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Br)ccc1N[C@H]1CCNC[C@@H]1O
InChIInChI=1S/C11H14BrN3O3.ClH/c12-7-1-2-8(10(5-7)15(17)18)14-9-3-4-13-6-11(9)16;/h1-2,5,9,11,13-14,16H,3-4,6H2;1H/t9-,11-;/m0./s1
InChIKeyLDSWIZQULAPCAB-ROLPUNSJSA-N
XLogP1.91
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
N-(4-bromo-2-nitrophenyl)-2-piperidin-3-ylacetamide
CID 62674890
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
N-(4-bromo-2-nitrophenyl)piperidine-4-carboxamide
CID 43711563
(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
CID 141359775
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
N-(4-bromo-2-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 62211932
4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62047256
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride?
The IUPAC name of (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride (CID 131729090) is (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride.
What is the SMILES notation for (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride?
The canonical SMILES for (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride is Cl.O=[N+]([O-])c1cc(Br)ccc1N[C@H]1CCNC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride?
The InChIKey is LDSWIZQULAPCAB-ROLPUNSJSA-N. The full InChI is InChI=1S/C11H14BrN3O3.ClH/c12-7-1-2-8(10(5-7)15(17)18)14-9-3-4-13-6-11(9)16;/h1-2,5,9,11,13-14,16H,3-4,6H2;1H/t9-,11-;/m0./s1.
What are the key properties of (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride?
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride has a molecular weight of 352.62 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride is sourced from PubChem (CID 131729090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).