2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol

C16H17N3O3 — CID 75381956

IUPAC2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(N(CC(O)c2ccccc2)C2CC2)nc1
InChIInChI=1S/C16H17N3O3/c20-15(12-4-2-1-3-5-12)11-18(13-6-7-13)16-9-8-14(10-17-16)19(21)22/h1-5,8-10,13,15,20H,6-7,11H2
InChIKeyWBUNFFCUMVCRTN-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.69
Rot. Bonds6

About 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol

2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol (PubChem CID 75381956) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol
PubChem CID75381956
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(N(CC(O)c2ccccc2)C2CC2)nc1
InChIInChI=1S/C16H17N3O3/c20-15(12-4-2-1-3-5-12)11-18(13-6-7-13)16-9-8-14(10-17-16)19(21)22/h1-5,8-10,13,15,20H,6-7,11H2
InChIKeyWBUNFFCUMVCRTN-UHFFFAOYSA-N
XLogP2.69
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol?
The IUPAC name of 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol (CID 75381956) is 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol?
The canonical SMILES for 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol is O=[N+]([O-])c1ccc(N(CC(O)c2ccccc2)C2CC2)nc1.
What is the InChIKey of 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol?
The InChIKey is WBUNFFCUMVCRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(12-4-2-1-3-5-12)11-18(13-6-7-13)16-9-8-14(10-17-16)19(21)22/h1-5,8-10,13,15,20H,6-7,11H2.
What are the key properties of 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol?
2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol has a molecular weight of 299.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol is sourced from PubChem (CID 75381956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).