5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine

C14H17Br2N5O2 — CID 129174661

IUPAC5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(NC2CCCN2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H17Br2N5O2/c1-7(2)20-9-6-8(15)11(16)13(21(22)23)12(9)19-14(20)18-10-4-3-5-17-10/h6-7,10,17H,3-5H2,1-2H3,(H,18,19)
InChIKeyGOPPYVQKSMLBPK-UHFFFAOYSA-N
MW447.13 g/mol
LogP4.17
Rot. Bonds4

About 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine

5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine (PubChem CID 129174661) has the molecular formula C14H17Br2N5O2 and a molecular weight of 447.13 g/mol. Its IUPAC name is 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
PubChem CID129174661
Molecular FormulaC14H17Br2N5O2
Molecular Weight447.13 g/mol
Exact Mass444.97
IUPAC Name5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(NC2CCCN2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H17Br2N5O2/c1-7(2)20-9-6-8(15)11(16)13(21(22)23)12(9)19-14(20)18-10-4-3-5-17-10/h6-7,10,17H,3-5H2,1-2H3,(H,18,19)
InChIKeyGOPPYVQKSMLBPK-UHFFFAOYSA-N
XLogP4.17
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.13
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 152946581
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
(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-4-amine;hydrochloride
CID 135144620
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
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-3-yl]methanol
CID 118524591
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol
CID 157181444
2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
CID 159712483
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine?
The IUPAC name of 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine (CID 129174661) is 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine.
What is the SMILES notation for 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine?
The canonical SMILES for 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine is CC(C)n1c(NC2CCCN2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine?
The InChIKey is GOPPYVQKSMLBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N5O2/c1-7(2)20-9-6-8(15)11(16)13(21(22)23)12(9)19-14(20)18-10-4-3-5-17-10/h6-7,10,17H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine?
5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine has a molecular weight of 447.13 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine is sourced from PubChem (CID 129174661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).