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

C9H12N2O3 — CID 43500225

IUPAC1-(3-nitroanilino)propan-2-ol
SMILESCC(O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-7(12)6-10-8-3-2-4-9(5-8)11(13)14/h2-5,7,10,12H,6H2,1H3
InChIKeyRKOVRHGNVOTMLF-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.39
Rot. Bonds4

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

1-(3-nitroanilino)propan-2-ol (PubChem CID 43500225) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3-nitroanilino)propan-2-ol
PubChem CID43500225
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-(3-nitroanilino)propan-2-ol
SMILESCC(O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-7(12)6-10-8-3-2-4-9(5-8)11(13)14/h2-5,7,10,12H,6H2,1H3
InChIKeyRKOVRHGNVOTMLF-UHFFFAOYSA-N
XLogP1.39
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
1-(3-nitroanilino)propan-2-one
CID 141021170
1-N-(3-nitrophenyl)butane-1,2-diamine
CID 63730793
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
3-(3-nitroanilino)propan-1-ol
CID 13409919
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitroanilino)propan-2-ol?
The IUPAC name of 1-(3-nitroanilino)propan-2-ol (CID 43500225) is 1-(3-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-(3-nitroanilino)propan-2-ol?
The canonical SMILES for 1-(3-nitroanilino)propan-2-ol is CC(O)CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitroanilino)propan-2-ol?
The InChIKey is RKOVRHGNVOTMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-7(12)6-10-8-3-2-4-9(5-8)11(13)14/h2-5,7,10,12H,6H2,1H3.
What are the key properties of 1-(3-nitroanilino)propan-2-ol?
1-(3-nitroanilino)propan-2-ol has a molecular weight of 196.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitroanilino)propan-2-ol is sourced from PubChem (CID 43500225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).