2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid

C19H18ClN3O5 — CID 28673936

IUPAC2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O5/c20-15-11-13(5-6-14(15)19(25)26)21-18(24)12-4-7-16(17(10-12)23(27)28)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9H2,(H,21,24)(H,25,26)
InChIKeyXDTSPJWXGPGAEA-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.19
Rot. Bonds5

About 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid

2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid (PubChem CID 28673936) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
PubChem CID28673936
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O5/c20-15-11-13(5-6-14(15)19(25)26)21-18(24)12-4-7-16(17(10-12)23(27)28)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9H2,(H,21,24)(H,25,26)
InChIKeyXDTSPJWXGPGAEA-UHFFFAOYSA-N
XLogP4.19
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.19
H-Bond Donors ≤ 52
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

4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1059317
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid (CID 28673936) is 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid is O=C(Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid?
The InChIKey is XDTSPJWXGPGAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c20-15-11-13(5-6-14(15)19(25)26)21-18(24)12-4-7-16(17(10-12)23(27)28)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9H2,(H,21,24)(H,25,26).
What are the key properties of 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid?
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid has a molecular weight of 403.82 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 28673936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).