3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid

C17H25N5O4 — CID 67008977

IUPAC3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2N2CCN(C)CC2)CC1
InChIInChI=1S/C17H25N5O4/c1-18-5-9-20(10-6-18)14-4-3-13(17(23)24)15(22(25)26)16(14)21-11-7-19(2)8-12-21/h3-4H,5-12H2,1-2H3,(H,23,24)
InChIKeyFOTWCSKHVBHSHL-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.80
Rot. Bonds4

About 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid

3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid (PubChem CID 67008977) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
PubChem CID67008977
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2N2CCN(C)CC2)CC1
InChIInChI=1S/C17H25N5O4/c1-18-5-9-20(10-6-18)14-4-3-13(17(23)24)15(22(25)26)16(14)21-11-7-19(2)8-12-21/h3-4H,5-12H2,1-2H3,(H,23,24)
InChIKeyFOTWCSKHVBHSHL-UHFFFAOYSA-N
XLogP0.80
TPSA93.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid
CID 174507323
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
CID 139779623
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate
CID 22619808
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid (CID 67008977) is 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid is CN1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2N2CCN(C)CC2)CC1.
What is the InChIKey of 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid?
The InChIKey is FOTWCSKHVBHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-18-5-9-20(10-6-18)14-4-3-13(17(23)24)15(22(25)26)16(14)21-11-7-19(2)8-12-21/h3-4H,5-12H2,1-2H3,(H,23,24).
What are the key properties of 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid?
3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid has a molecular weight of 363.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 67008977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).