4-(2-aminoethyl)-5-nitrobenzene-1,2-diol

C8H10N2O4 — CID 10932412

IUPAC4-(2-aminoethyl)-5-nitrobenzene-1,2-diol
SMILESNCCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1-2,9H2
InChIKeyGAWRYVJRKWPEFX-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.51
Rot. Bonds3

About 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol

4-(2-aminoethyl)-5-nitrobenzene-1,2-diol (PubChem CID 10932412) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-nitrobenzene-1,2-diol
PubChem CID10932412
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name4-(2-aminoethyl)-5-nitrobenzene-1,2-diol
SMILESNCCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1-2,9H2
InChIKeyGAWRYVJRKWPEFX-UHFFFAOYSA-N
XLogP0.51
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol (CID 10932412) is 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol is NCCc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol?
The InChIKey is GAWRYVJRKWPEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1-2,9H2.
What are the key properties of 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol?
4-(2-aminoethyl)-5-nitrobenzene-1,2-diol has a molecular weight of 198.18 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 10932412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).