3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol

C12H11ClN2O2 — CID 61319295

IUPAC3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2cccnc2Cl)c1O
InChIInChI=1S/C12H11ClN2O2/c13-12-9(4-2-6-14-12)15-7-8-3-1-5-10(16)11(8)17/h1-6,15-17H,7H2
InChIKeyBRBMCPUSQKDPQN-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.76
Rot. Bonds3

About 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol

3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol (PubChem CID 61319295) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol
PubChem CID61319295
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2cccnc2Cl)c1O
InChIInChI=1S/C12H11ClN2O2/c13-12-9(4-2-6-14-12)15-7-8-3-1-5-10(16)11(8)17/h1-6,15-17H,7H2
InChIKeyBRBMCPUSQKDPQN-UHFFFAOYSA-N
XLogP2.76
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol
CID 61390833
3-[(quinolin-5-ylamino)methyl]benzene-1,2-diol
CID 61317236
2-chloro-6-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 112554995
2-chloro-6-[(quinolin-8-ylamino)methyl]phenol
CID 115904886
6-[[(2-chloro-3-pyridinyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55013206
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
[(2-chloro-3-pyridinyl)amino]methanol;ethane
CID 158340560
2-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 79042521
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
N-(1-benzothiophen-3-ylmethyl)-2-chloropyridin-3-amine
CID 62699234
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloropyridin-3-amine
CID 43689958

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol (CID 61319295) is 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol is Oc1cccc(CNc2cccnc2Cl)c1O.
What is the InChIKey of 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol?
The InChIKey is BRBMCPUSQKDPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-12-9(4-2-6-14-12)15-7-8-3-1-5-10(16)11(8)17/h1-6,15-17H,7H2.
What are the key properties of 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol?
3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol has a molecular weight of 250.69 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-3-pyridinyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61319295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).