[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol

C16H20Br2N4O3 — CID 118524591

IUPAC[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
SMILESCC(C)n1c(N2CCCC(CO)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C16H20Br2N4O3/c1-9(2)21-12-6-11(17)13(18)15(22(24)25)14(12)19-16(21)20-5-3-4-10(7-20)8-23/h6,9-10,23H,3-5,7-8H2,1-2H3
InChIKeyLCIIJKIWDRRWBI-UHFFFAOYSA-N
MW476.17 g/mol
LogP4.26
Rot. Bonds4

About [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol

[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol (PubChem CID 118524591) has the molecular formula C16H20Br2N4O3 and a molecular weight of 476.17 g/mol. Its IUPAC name is [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
PubChem CID118524591
Molecular FormulaC16H20Br2N4O3
Molecular Weight476.17 g/mol
Exact Mass473.99
IUPAC Name[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
SMILESCC(C)n1c(N2CCCC(CO)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C16H20Br2N4O3/c1-9(2)21-12-6-11(17)13(18)15(22(24)25)14(12)19-16(21)20-5-3-4-10(7-20)8-23/h6,9-10,23H,3-5,7-8H2,1-2H3
InChIKeyLCIIJKIWDRRWBI-UHFFFAOYSA-N
XLogP4.26
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol 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)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
CID 66029118
5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 152946581
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 118528953
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol?
The IUPAC name of [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol (CID 118524591) is [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol?
The canonical SMILES for [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol is CC(C)n1c(N2CCCC(CO)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol?
The InChIKey is LCIIJKIWDRRWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N4O3/c1-9(2)21-12-6-11(17)13(18)15(22(24)25)14(12)19-16(21)20-5-3-4-10(7-20)8-23/h6,9-10,23H,3-5,7-8H2,1-2H3.
What are the key properties of [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol?
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol has a molecular weight of 476.17 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 118524591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).