3-(3-amino-4-nitrophenyl)propane-1,2-diol

C9H12N2O4 — CID 54221190

IUPAC3-(3-amino-4-nitrophenyl)propane-1,2-diol
SMILESNc1cc(CC(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c10-8-4-6(3-7(13)5-12)1-2-9(8)11(14)15/h1-2,4,7,12-13H,3,5,10H2
InChIKeyLCJGFTGLLNXHHS-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.07
Rot. Bonds4

About 3-(3-amino-4-nitrophenyl)propane-1,2-diol

3-(3-amino-4-nitrophenyl)propane-1,2-diol (PubChem CID 54221190) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(3-amino-4-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-amino-4-nitrophenyl)propane-1,2-diol
PubChem CID54221190
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-(3-amino-4-nitrophenyl)propane-1,2-diol
SMILESNc1cc(CC(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c10-8-4-6(3-7(13)5-12)1-2-9(8)11(14)15/h1-2,4,7,12-13H,3,5,10H2
InChIKeyLCJGFTGLLNXHHS-UHFFFAOYSA-N
XLogP0.07
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-(bromomethyl)-2-nitroaniline
CID 91281437
2-[(3-amino-4-nitrophenyl)methylamino]ethanol
CID 135197451
hydrazine;3-[4-(2-hydroxyethyl)-2-nitrophenyl]propane-1,2-diol
CID 19851147
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
5-benzyl-2-nitroaniline
CID 166873369
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
CID 107756546
3-(4-aminophenyl)propane-1,2-diol
CID 130130867
3-(3-amino-4-nitroanilino)-2-hydroxypropanamide
CID 106174439
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-(3-amino-4-nitrophenyl)propane-1,2-diol (CID 54221190) is 3-(3-amino-4-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-(3-amino-4-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-(3-amino-4-nitrophenyl)propane-1,2-diol is Nc1cc(CC(O)CO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-4-nitrophenyl)propane-1,2-diol?
The InChIKey is LCJGFTGLLNXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c10-8-4-6(3-7(13)5-12)1-2-9(8)11(14)15/h1-2,4,7,12-13H,3,5,10H2.
What are the key properties of 3-(3-amino-4-nitrophenyl)propane-1,2-diol?
3-(3-amino-4-nitrophenyl)propane-1,2-diol has a molecular weight of 212.21 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 54221190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).