5-azido-2-(3-methylpiperidin-1-yl)benzoic acid

C13H16N4O2 — CID 169324978

IUPAC5-azido-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(N=[N+]=[N-])cc2C(=O)O)C1
InChIInChI=1S/C13H16N4O2/c1-9-3-2-6-17(8-9)12-5-4-10(15-16-14)7-11(12)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyXYJOVFGKZDQZED-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.56
Rot. Bonds3

About 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid

5-azido-2-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 169324978) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-azido-2-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID169324978
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-azido-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(N=[N+]=[N-])cc2C(=O)O)C1
InChIInChI=1S/C13H16N4O2/c1-9-3-2-6-17(8-9)12-5-4-10(15-16-14)7-11(12)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyXYJOVFGKZDQZED-UHFFFAOYSA-N
XLogP3.56
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169361131
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid (CID 169324978) is 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2ccc(N=[N+]=[N-])cc2C(=O)O)C1.
What is the InChIKey of 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is XYJOVFGKZDQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-3-2-6-17(8-9)12-5-4-10(15-16-14)7-11(12)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid?
5-azido-2-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 169324978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).