3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid

C19H16ClN5O2 — CID 126649685

IUPAC3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid
SMILESNc1cc(Cc2cccc(C(=O)O)c2)c(/N=N/c2ccc(Cl)cc2)c(N)n1
InChIInChI=1S/C19H16ClN5O2/c20-14-4-6-15(7-5-14)24-25-17-13(10-16(21)23-18(17)22)9-11-2-1-3-12(8-11)19(26)27/h1-8,10H,9H2,(H,26,27)(H4,21,22,23)/b25-24+
InChIKeyRAHPHEJQHHAOBZ-OCOZRVBESA-N
MW381.82 g/mol
LogP4.60
Rot. Bonds5

About 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid

3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid (PubChem CID 126649685) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid
PubChem CID126649685
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid
SMILESNc1cc(Cc2cccc(C(=O)O)c2)c(/N=N/c2ccc(Cl)cc2)c(N)n1
InChIInChI=1S/C19H16ClN5O2/c20-14-4-6-15(7-5-14)24-25-17-13(10-16(21)23-18(17)22)9-11-2-1-3-12(8-11)19(26)27/h1-8,10H,9H2,(H,26,27)(H4,21,22,23)/b25-24+
InChIKeyRAHPHEJQHHAOBZ-OCOZRVBESA-N
XLogP4.60
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)diazenyl]-4-ethylpyridine-2,6-diamine
CID 126679434
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
N-[3-[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]-3-phenylpropyl]benzamide;ethanol;methane;N-[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]benzamide
CID 159134209
3-[(4-chlorophenyl)diazenyl]-4-[1-(3-methylphenyl)-2-phenylethyl]pyridine-2,6-diamine;4-[1-(3-methylphenyl)-2-phenylethyl]pyridine-2,3,6-triamine
CID 162147029
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-phenyldiazenylbenzoic acid
CID 555783
3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid
CID 1494767
3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid
CID 70423359
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
3-[2-(7-chloroquinolin-2-yl)ethyl]benzoic acid
CID 71122151
1-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-[4-[[4-[2-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-2-oxoethyl]phenyl]diazenyl]phenyl]ethanone
CID 165087164
3-[[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-6-yl]methyl]benzoic acid
CID 158645285

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid?
The IUPAC name of 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid (CID 126649685) is 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid is Nc1cc(Cc2cccc(C(=O)O)c2)c(/N=N/c2ccc(Cl)cc2)c(N)n1.
What is the InChIKey of 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid?
The InChIKey is RAHPHEJQHHAOBZ-OCOZRVBESA-N. The full InChI is InChI=1S/C19H16ClN5O2/c20-14-4-6-15(7-5-14)24-25-17-13(10-16(21)23-18(17)22)9-11-2-1-3-12(8-11)19(26)27/h1-8,10H,9H2,(H,26,27)(H4,21,22,23)/b25-24+.
What are the key properties of 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid?
3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid has a molecular weight of 381.82 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 126649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).