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

C10H15N3O4 — CID 170828659

IUPAC3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
SMILESCNc1ccc(C(O)C(O)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-12-7-3-2-6(4-8(7)13(16)17)10(15)9(14)5-11/h2-4,9-10,12,14-15H,5,11H2,1H3
InChIKeyVLSDWUGABGFSJX-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.01
Rot. Bonds5

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

3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol (PubChem CID 170828659) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
PubChem CID170828659
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
SMILESCNc1ccc(C(O)C(O)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-12-7-3-2-6(4-8(7)13(16)17)10(15)9(14)5-11/h2-4,9-10,12,14-15H,5,11H2,1H3
InChIKeyVLSDWUGABGFSJX-UHFFFAOYSA-N
XLogP-0.01
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
4-(methylamino)-3-nitrophenol
CID 22832045
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824911
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol (CID 170828659) is 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol is CNc1ccc(C(O)C(O)CN)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol?
The InChIKey is VLSDWUGABGFSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-12-7-3-2-6(4-8(7)13(16)17)10(15)9(14)5-11/h2-4,9-10,12,14-15H,5,11H2,1H3.
What are the key properties of 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol?
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol has a molecular weight of 241.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol is sourced from PubChem (CID 170828659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).