2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol

C10H15N3O5 — CID 5484182

IUPAC2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESNc1cc([N+](=O)[O-])ccc1NC(CO)(CO)CO
InChIInChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2
InChIKeyPQJDXVDLMFCBQD-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.70
Rot. Bonds6

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

2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 5484182) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID5484182
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESNc1cc([N+](=O)[O-])ccc1NC(CO)(CO)CO
InChIInChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2
InChIKeyPQJDXVDLMFCBQD-UHFFFAOYSA-N
XLogP-0.70
TPSA141.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

HC Blue 1
CID 17734
HC Blue 2
CID 36383
HC Red 3
CID 3465817
HC Yellow No. 2
CID 78637
N-(2,4-Dinitrophenyl)-L-serine
CID 96800
HC Yellow 5
CID 3648504
HC Red 7
CID 5484089
N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine
CID 5488740
N-(2,4-Dinitrophenyl)serine
CID 259582
N,N'-Dimethyl-N-hydroxyethyl-3-nitro-p-phenylenediamine
CID 82470
Ethanol, 2-[[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]-
CID 11140152
HC Violet No. 2
CID 13907760

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol (CID 5484182) is 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol is Nc1cc([N+](=O)[O-])ccc1NC(CO)(CO)CO.
What is the InChIKey of 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is PQJDXVDLMFCBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2.
What are the key properties of 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol?
2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 257.25 g/mol, XLogP of -0.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 5484182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).