3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol

C13H13N3O3 — CID 51107792

IUPAC3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
SMILESCC(Nc1ncccc1[N+](=O)[O-])c1cccc(O)c1
InChIInChI=1S/C13H13N3O3/c1-9(10-4-2-5-11(17)8-10)15-13-12(16(18)19)6-3-7-14-13/h2-9,17H,1H3,(H,14,15)
InChIKeyCEFDWUAEAFRJJI-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.87
Rot. Bonds4

About 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol

3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol (PubChem CID 51107792) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
PubChem CID51107792
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
SMILESCC(Nc1ncccc1[N+](=O)[O-])c1cccc(O)c1
InChIInChI=1S/C13H13N3O3/c1-9(10-4-2-5-11(17)8-10)15-13-12(16(18)19)6-3-7-14-13/h2-9,17H,1H3,(H,14,15)
InChIKeyCEFDWUAEAFRJJI-UHFFFAOYSA-N
XLogP2.87
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.87
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

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-2-amine
CID 9251966
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
3-[1-[(2-nitrophenyl)methylamino]ethyl]phenol
CID 43748437
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
N-methyl-3-nitropyridin-2-amine
CID 556349
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol?
The IUPAC name of 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol (CID 51107792) is 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol.
What is the SMILES notation for 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol?
The canonical SMILES for 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol is CC(Nc1ncccc1[N+](=O)[O-])c1cccc(O)c1.
What is the InChIKey of 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol?
The InChIKey is CEFDWUAEAFRJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9(10-4-2-5-11(17)8-10)15-13-12(16(18)19)6-3-7-14-13/h2-9,17H,1H3,(H,14,15).
What are the key properties of 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol?
3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol has a molecular weight of 259.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol is sourced from PubChem (CID 51107792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).