5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine

C16H20Br2N4O3 — CID 152946581

IUPAC5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
SMILESCOC1CCCC1Nc1nc2c([N+](=O)[O-])c(Br)c(Br)cc2n1C(C)C
InChIInChI=1S/C16H20Br2N4O3/c1-8(2)21-11-7-9(17)13(18)15(22(23)24)14(11)20-16(21)19-10-5-4-6-12(10)25-3/h7-8,10,12H,4-6H2,1-3H3,(H,19,20)
InChIKeyHJRYBGCGEREOHA-UHFFFAOYSA-N
MW476.17 g/mol
LogP5.03
Rot. Bonds5

About 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine

5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine (PubChem CID 152946581) has the molecular formula C16H20Br2N4O3 and a molecular weight of 476.17 g/mol. Its IUPAC name is 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
PubChem CID152946581
Molecular FormulaC16H20Br2N4O3
Molecular Weight476.17 g/mol
Exact Mass473.99
IUPAC Name5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
SMILESCOC1CCCC1Nc1nc2c([N+](=O)[O-])c(Br)c(Br)cc2n1C(C)C
InChIInChI=1S/C16H20Br2N4O3/c1-8(2)21-11-7-9(17)13(18)15(22(23)24)14(11)20-16(21)19-10-5-4-6-12(10)25-3/h7-8,10,12H,4-6H2,1-3H3,(H,19,20)
InChIKeyHJRYBGCGEREOHA-UHFFFAOYSA-N
XLogP5.03
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.17
LogP ≤ 55.03
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'}

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Related Compounds

5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 118524570
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
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-3-yl]methanol
CID 118524591
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine
CID 118524579
4-fluoro-N-(2-methoxycyclopentyl)-5-methyl-2-nitroaniline
CID 103591652
N-(2-methoxycyclopentyl)-2-methyl-5-nitroaniline
CID 62589032

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
The IUPAC name of 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine (CID 152946581) is 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine.
What is the SMILES notation for 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
The canonical SMILES for 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine is COC1CCCC1Nc1nc2c([N+](=O)[O-])c(Br)c(Br)cc2n1C(C)C.
What is the InChIKey of 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
The InChIKey is HJRYBGCGEREOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N4O3/c1-8(2)21-11-7-9(17)13(18)15(22(23)24)14(11)20-16(21)19-10-5-4-6-12(10)25-3/h7-8,10,12H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine has a molecular weight of 476.17 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine is sourced from PubChem (CID 152946581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).