1-(2-nitroanilino)-3-phenoxypropan-2-ol

C15H16N2O4 — CID 23996910

IUPAC1-(2-nitroanilino)-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1ccccc1NCC(O)COc1ccccc1
InChIInChI=1S/C15H16N2O4/c18-12(11-21-13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17(19)20/h1-9,12,16,18H,10-11H2
InChIKeyYSTQTHGLDIMZRH-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.45
Rot. Bonds7

About 1-(2-nitroanilino)-3-phenoxypropan-2-ol

1-(2-nitroanilino)-3-phenoxypropan-2-ol (PubChem CID 23996910) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(2-nitroanilino)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-nitroanilino)-3-phenoxypropan-2-ol
PubChem CID23996910
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-(2-nitroanilino)-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1ccccc1NCC(O)COc1ccccc1
InChIInChI=1S/C15H16N2O4/c18-12(11-21-13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17(19)20/h1-9,12,16,18H,10-11H2
InChIKeyYSTQTHGLDIMZRH-UHFFFAOYSA-N
XLogP2.45
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.45
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

1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-(4-fluorophenoxy)-3-[(3-nitro-2-pyridinyl)amino]propan-2-ol
CID 47072410
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
CID 133272703
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
1-(2,5-difluoroanilino)-3-phenoxypropan-2-ol
CID 60897880
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroanilino)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(2-nitroanilino)-3-phenoxypropan-2-ol (CID 23996910) is 1-(2-nitroanilino)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(2-nitroanilino)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(2-nitroanilino)-3-phenoxypropan-2-ol is O=[N+]([O-])c1ccccc1NCC(O)COc1ccccc1.
What is the InChIKey of 1-(2-nitroanilino)-3-phenoxypropan-2-ol?
The InChIKey is YSTQTHGLDIMZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-12(11-21-13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17(19)20/h1-9,12,16,18H,10-11H2.
What are the key properties of 1-(2-nitroanilino)-3-phenoxypropan-2-ol?
1-(2-nitroanilino)-3-phenoxypropan-2-ol has a molecular weight of 288.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroanilino)-3-phenoxypropan-2-ol is sourced from PubChem (CID 23996910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).