2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol

C12H12N4O3 — CID 10083938

IUPAC2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
SMILESNc1nc(NCc2ccccc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c13-12-9(16(18)19)5-6-11(15-12)14-7-8-3-1-2-4-10(8)17/h1-6,17H,7H2,(H3,13,14,15)
InChIKeyNTDPALVTDBBGLD-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.89
Rot. Bonds4

About 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol

2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol (PubChem CID 10083938) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
PubChem CID10083938
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
SMILESNc1nc(NCc2ccccc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c13-12-9(16(18)19)5-6-11(15-12)14-7-8-3-1-2-4-10(8)17/h1-6,17H,7H2,(H3,13,14,15)
InChIKeyNTDPALVTDBBGLD-UHFFFAOYSA-N
XLogP1.89
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(5,6-diamino-2-pyridinyl)amino]methyl]phenol
CID 10036825
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
2-[[[6-[(4-aminocyclohexyl)methylamino]-5-nitro-2-pyridinyl]amino]methyl]phenol
CID 70833834
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
6-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79816009
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79815937
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol (CID 10083938) is 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol is Nc1nc(NCc2ccccc2O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol?
The InChIKey is NTDPALVTDBBGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-12-9(16(18)19)5-6-11(15-12)14-7-8-3-1-2-4-10(8)17/h1-6,17H,7H2,(H3,13,14,15).
What are the key properties of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol?
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol has a molecular weight of 260.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 10083938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).