(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride

C13H16Cl3N5O2 — CID 135144674

IUPAC(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCCn1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.Cl
InChIInChI=1S/C13H15Cl2N5O2.ClH/c1-2-19-9-5-8(14)10(15)12(20(21)22)11(9)17-13(19)18-4-3-7(16)6-18;/h5,7H,2-4,6,16H2,1H3;1H/t7-;/m1./s1
InChIKeyRMAGGQLQLIXTNX-OGFXRTJISA-N
MW380.66 g/mol
LogP3.23
Rot. Bonds3

About (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride

(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride (PubChem CID 135144674) has the molecular formula C13H16Cl3N5O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
PubChem CID135144674
Molecular FormulaC13H16Cl3N5O2
Molecular Weight380.66 g/mol
Exact Mass379.04
IUPAC Name(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCCn1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.Cl
InChIInChI=1S/C13H15Cl2N5O2.ClH/c1-2-19-9-5-8(14)10(15)12(20(21)22)11(9)17-13(19)18-4-3-7(16)6-18;/h5,7H,2-4,6,16H2,1H3;1H/t7-;/m1./s1
InChIKeyRMAGGQLQLIXTNX-OGFXRTJISA-N
XLogP3.23
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.23
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

1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
CID 162138792
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
CID 135144731
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
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
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride (CID 135144674) is (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride is CCn1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21.Cl.
What is the InChIKey of (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is RMAGGQLQLIXTNX-OGFXRTJISA-N. The full InChI is InChI=1S/C13H15Cl2N5O2.ClH/c1-2-19-9-5-8(14)10(15)12(20(21)22)11(9)17-13(19)18-4-3-7(16)6-18;/h5,7H,2-4,6,16H2,1H3;1H/t7-;/m1./s1.
What are the key properties of (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 380.66 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 135144674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).