4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride

C13H18ClN3O4 — CID 129186311

IUPAC4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
SMILESCCN1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-2-14-5-7-15(8-6-14)10-3-4-11(13(17)18)12(9-10)16(19)20;/h3-4,9H,2,5-8H2,1H3,(H,17,18);1H
InChIKeyKZUWYLWWVKWHCQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.86
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride

4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride (PubChem CID 129186311) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
PubChem CID129186311
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
SMILESCCN1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-2-14-5-7-15(8-6-14)10-3-4-11(13(17)18)12(9-10)16(19)20;/h3-4,9H,2,5-8H2,1H3,(H,17,18);1H
InChIKeyKZUWYLWWVKWHCQ-UHFFFAOYSA-N
XLogP1.86
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride (CID 129186311) is 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride is CCN1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride?
The InChIKey is KZUWYLWWVKWHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c1-2-14-5-7-15(8-6-14)10-3-4-11(13(17)18)12(9-10)16(19)20;/h3-4,9H,2,5-8H2,1H3,(H,17,18);1H.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride?
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride is sourced from PubChem (CID 129186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).