(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine

C14H17Br2N5O2 — CID 135144683

IUPAC(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
SMILESCCCn1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H17Br2N5O2/c1-2-4-20-10-6-9(15)11(16)13(21(22)23)12(10)18-14(20)19-5-3-8(17)7-19/h6,8H,2-5,7,17H2,1H3/t8-/m1/s1
InChIKeyUFHHAGQPYUKUGY-MRVPVSSYSA-N
MW447.13 g/mol
LogP3.42
Rot. Bonds4

About (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine

(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine (PubChem CID 135144683) has the molecular formula C14H17Br2N5O2 and a molecular weight of 447.13 g/mol. Its IUPAC name is (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
PubChem CID135144683
Molecular FormulaC14H17Br2N5O2
Molecular Weight447.13 g/mol
Exact Mass444.97
IUPAC Name(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
SMILESCCCn1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H17Br2N5O2/c1-2-4-20-10-6-9(15)11(16)13(21(22)23)12(10)18-14(20)19-5-3-8(17)7-19/h6,8H,2-5,7,17H2,1H3/t8-/m1/s1
InChIKeyUFHHAGQPYUKUGY-MRVPVSSYSA-N
XLogP3.42
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.13
LogP ≤ 53.42
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

(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740
(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
(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144674
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
CID 118524551
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
CID 162138792
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine (CID 135144683) is (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine is CCCn1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine?
The InChIKey is UFHHAGQPYUKUGY-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17Br2N5O2/c1-2-4-20-10-6-9(15)11(16)13(21(22)23)12(10)18-14(20)19-5-3-8(17)7-19/h6,8H,2-5,7,17H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine?
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine has a molecular weight of 447.13 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 135144683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).