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

C9H13N3O7 — CID 165362766

IUPAC2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
SMILESNC(CO)C(O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])O
InChIInChI=1S/C9H12N2O4.HNO3/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;2-1(3)4/h1-4,8-9,12-13H,5,10H2;(H,2,3,4)
InChIKeyPGDGXLGUKRSWSX-UHFFFAOYSA-N
MW275.22 g/mol
LogP-0.40
Rot. Bonds4

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

2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid (PubChem CID 165362766) has the molecular formula C9H13N3O7 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid.

Molecular Properties

Compound Name2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
PubChem CID165362766
Molecular FormulaC9H13N3O7
Molecular Weight275.22 g/mol
Exact Mass275.08
IUPAC Name2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
SMILESNC(CO)C(O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])O
InChIInChI=1S/C9H12N2O4.HNO3/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;2-1(3)4/h1-4,8-9,12-13H,5,10H2;(H,2,3,4)
InChIKeyPGDGXLGUKRSWSX-UHFFFAOYSA-N
XLogP-0.40
TPSA172.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
bis(4-nitrophenyl)methanol
CID 12768612
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
CID 56682178
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid?
The IUPAC name of 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid (CID 165362766) is 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid.
What is the SMILES notation for 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid?
The canonical SMILES for 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid is NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])O.
What is the InChIKey of 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid?
The InChIKey is PGDGXLGUKRSWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.HNO3/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;2-1(3)4/h1-4,8-9,12-13H,5,10H2;(H,2,3,4).
What are the key properties of 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid?
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid has a molecular weight of 275.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid is sourced from PubChem (CID 165362766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).