3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol

C10H15N3O4 — CID 170828655

IUPAC3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CN)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-5-2-6(10(15)9(14)4-11)7(12)3-8(5)13(16)17/h2-3,9-10,14-15H,4,11-12H2,1H3
InChIKeyFBMBJGUMSODWJA-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.16
Rot. Bonds4

About 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol

3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol (PubChem CID 170828655) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
PubChem CID170828655
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CN)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-5-2-6(10(15)9(14)4-11)7(12)3-8(5)13(16)17/h2-3,9-10,14-15H,4,11-12H2,1H3
InChIKeyFBMBJGUMSODWJA-UHFFFAOYSA-N
XLogP-0.16
TPSA135.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
4-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899858
2-amino-5-methyl-4-nitrophenol
CID 12781867
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
3-amino-1-(2-amino-4-methylphenyl)propane-1,2-diol
CID 170827782
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170828651
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol (CID 170828655) is 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol is Cc1cc(C(O)C(O)CN)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol?
The InChIKey is FBMBJGUMSODWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-5-2-6(10(15)9(14)4-11)7(12)3-8(5)13(16)17/h2-3,9-10,14-15H,4,11-12H2,1H3.
What are the key properties of 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol?
3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol has a molecular weight of 241.25 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170828655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).