4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride

C13H19Cl2N3O4 — CID 68980738

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.Cl.Cl
InChIInChI=1S/C13H17N3O4.2ClH/c1-14-4-6-15(7-5-14)9-11-3-2-10(13(17)18)8-12(11)16(19)20;;/h2-3,8H,4-7,9H2,1H3,(H,17,18);2*1H
InChIKeyCXZMEXYFTRWLJF-UHFFFAOYSA-N
MW352.22 g/mol
LogP1.88
Rot. Bonds4

About 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride

4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride (PubChem CID 68980738) has the molecular formula C13H19Cl2N3O4 and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
PubChem CID68980738
Molecular FormulaC13H19Cl2N3O4
Molecular Weight352.22 g/mol
Exact Mass351.08
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.Cl.Cl
InChIInChI=1S/C13H17N3O4.2ClH/c1-14-4-6-15(7-5-14)9-11-3-2-10(13(17)18)8-12(11)16(19)20;;/h2-3,8H,4-7,9H2,1H3,(H,17,18);2*1H
InChIKeyCXZMEXYFTRWLJF-UHFFFAOYSA-N
XLogP1.88
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 51.88
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

3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 59835509
nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 174470686
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
3-nitro-4-pentylbenzoic acid
CID 70306199
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride (CID 68980738) is 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride is CN1CCN(Cc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.Cl.Cl.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride?
The InChIKey is CXZMEXYFTRWLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.2ClH/c1-14-4-6-15(7-5-14)9-11-3-2-10(13(17)18)8-12(11)16(19)20;;/h2-3,8H,4-7,9H2,1H3,(H,17,18);2*1H.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride?
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride has a molecular weight of 352.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride is sourced from PubChem (CID 68980738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).