1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol

C12H19N3O4 — CID 154107441

IUPAC1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
SMILESCC(O)Cc1cc(N)c(N)c(CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-6(16)3-8-5-10(13)11(14)9(4-7(2)17)12(8)15(18)19/h5-7,16-17H,3-4,13-14H2,1-2H3
InChIKeyQWFRCWKQQGFUTC-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.61
Rot. Bonds5

About 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol

1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol (PubChem CID 154107441) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol.

Molecular Properties

Compound Name1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
PubChem CID154107441
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
SMILESCC(O)Cc1cc(N)c(N)c(CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-6(16)3-8-5-10(13)11(14)9(4-7(2)17)12(8)15(18)19/h5-7,16-17H,3-4,13-14H2,1-2H3
InChIKeyQWFRCWKQQGFUTC-UHFFFAOYSA-N
XLogP0.61
TPSA135.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol?
The IUPAC name of 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol (CID 154107441) is 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol.
What is the SMILES notation for 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol?
The canonical SMILES for 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol is CC(O)Cc1cc(N)c(N)c(CC(C)O)c1[N+](=O)[O-].
What is the InChIKey of 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol?
The InChIKey is QWFRCWKQQGFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-6(16)3-8-5-10(13)11(14)9(4-7(2)17)12(8)15(18)19/h5-7,16-17H,3-4,13-14H2,1-2H3.
What are the key properties of 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol?
1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol is sourced from PubChem (CID 154107441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).