3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid

C13H16N4O5 — CID 166394149

IUPAC3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCN1CCN(NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O5/c1-15-2-4-16(5-3-15)14-12(18)9-6-10(13(19)20)8-11(7-9)17(21)22/h6-8H,2-5H2,1H3,(H,14,18)(H,19,20)
InChIKeyIXLFDYOGQHGCIC-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.19
Rot. Bonds4

About 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid

3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 166394149) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid
PubChem CID166394149
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid
SMILESCN1CCN(NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O5/c1-15-2-4-16(5-3-15)14-12(18)9-6-10(13(19)20)8-11(7-9)17(21)22/h6-8H,2-5H2,1H3,(H,14,18)(H,19,20)
InChIKeyIXLFDYOGQHGCIC-UHFFFAOYSA-N
XLogP0.19
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
CID 83023034
CID 70615376
CID 70615376
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
4-hydrazinyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 83015290
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
CID 104699486
3,5-dinitrobenzoic acid;piperazine
CID 54602431

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid (CID 166394149) is 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid is CN1CCN(NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is IXLFDYOGQHGCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-15-2-4-16(5-3-15)14-12(18)9-6-10(13(19)20)8-11(7-9)17(21)22/h6-8H,2-5H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid?
3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 166394149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).