4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride

C13H17ClN4O2 — CID 21316963

IUPAC4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride
SMILESCl.Nc1ccc(C2=NC3CCCCC3N2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2.ClH/c14-9-6-5-8(7-12(9)17(18)19)13-15-10-3-1-2-4-11(10)16-13;/h5-7,10-11H,1-4,14H2,(H,15,16);1H
InChIKeyKDAQINAKFWEKKR-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.26
Rot. Bonds2

About 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride

4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride (PubChem CID 21316963) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride.

Molecular Properties

Compound Name4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride
PubChem CID21316963
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride
SMILESCl.Nc1ccc(C2=NC3CCCCC3N2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2.ClH/c14-9-6-5-8(7-12(9)17(18)19)13-15-10-3-1-2-4-11(10)16-13;/h5-7,10-11H,1-4,14H2,(H,15,16);1H
InChIKeyKDAQINAKFWEKKR-UHFFFAOYSA-N
XLogP2.26
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride?
The IUPAC name of 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride (CID 21316963) is 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride.
What is the SMILES notation for 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride?
The canonical SMILES for 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride is Cl.Nc1ccc(C2=NC3CCCCC3N2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride?
The InChIKey is KDAQINAKFWEKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.ClH/c14-9-6-5-8(7-12(9)17(18)19)13-15-10-3-1-2-4-11(10)16-13;/h5-7,10-11H,1-4,14H2,(H,15,16);1H.
What are the key properties of 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride?
4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-nitroaniline;hydrochloride is sourced from PubChem (CID 21316963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).