5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride

C14H14Br2ClN5O2 — CID 118524567

IUPAC5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
SMILESC#CCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.Cl
InChIInChI=1S/C14H13Br2N5O2.ClH/c1-2-5-20-10-8-9(15)11(16)13(21(22)23)12(10)18-14(20)19-6-3-17-4-7-19;/h1,8,17H,3-7H2;1H
InChIKeyXDVVGPCNPDDCAS-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.93
Rot. Bonds3

About 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride

5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride (PubChem CID 118524567) has the molecular formula C14H14Br2ClN5O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride.

Molecular Properties

Compound Name5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
PubChem CID118524567
Molecular FormulaC14H14Br2ClN5O2
Molecular Weight479.56 g/mol
Exact Mass476.92
IUPAC Name5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
SMILESC#CCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.Cl
InChIInChI=1S/C14H13Br2N5O2.ClH/c1-2-5-20-10-8-9(15)11(16)13(21(22)23)12(10)18-14(20)19-6-3-17-4-7-19;/h1,8,17H,3-7H2;1H
InChIKeyXDVVGPCNPDDCAS-UHFFFAOYSA-N
XLogP2.93
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride?
The IUPAC name of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride (CID 118524567) is 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride.
What is the SMILES notation for 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride?
The canonical SMILES for 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride is C#CCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.Cl.
What is the InChIKey of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride?
The InChIKey is XDVVGPCNPDDCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N5O2.ClH/c1-2-5-20-10-8-9(15)11(16)13(21(22)23)12(10)18-14(20)19-6-3-17-4-7-19;/h1,8,17H,3-7H2;1H.
What are the key properties of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride?
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride has a molecular weight of 479.56 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride is sourced from PubChem (CID 118524567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).