2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid

C13H17N3O4 — CID 174507323

IUPAC2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid
SMILESCN1CCN(c2ccc(C[N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c1-14-4-6-15(7-5-14)12-3-2-10(9-16(19)20)8-11(12)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyHZEQLQIGYLMXOM-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.91
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid

2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid (PubChem CID 174507323) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid
PubChem CID174507323
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid
SMILESCN1CCN(c2ccc(C[N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c1-14-4-6-15(7-5-14)12-3-2-10(9-16(19)20)8-11(12)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyHZEQLQIGYLMXOM-UHFFFAOYSA-N
XLogP0.91
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.91
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

5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
CID 67008977
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
CID 175327692
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid (CID 174507323) is 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid is CN1CCN(c2ccc(C[N+](=O)[O-])cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid?
The InChIKey is HZEQLQIGYLMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-4-6-15(7-5-14)12-3-2-10(9-16(19)20)8-11(12)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid?
2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid is sourced from PubChem (CID 174507323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).