1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol

C10H21N3O5 — CID 88760932

IUPAC1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol
SMILESCC(CC(CC(C)C[N+](=O)[O-])C(N)O)C[N+](=O)[O-]
InChIInChI=1S/C10H21N3O5/c1-7(5-12(15)16)3-9(10(11)14)4-8(2)6-13(17)18/h7-10,14H,3-6,11H2,1-2H3
InChIKeyWKBZQQMWCVDETE-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.49
Rot. Bonds9

About 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol

1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol (PubChem CID 88760932) has the molecular formula C10H21N3O5 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol.

Molecular Properties

Compound Name1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol
PubChem CID88760932
Molecular FormulaC10H21N3O5
Molecular Weight263.29 g/mol
Exact Mass263.15
IUPAC Name1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol
SMILESCC(CC(CC(C)C[N+](=O)[O-])C(N)O)C[N+](=O)[O-]
InChIInChI=1S/C10H21N3O5/c1-7(5-12(15)16)3-9(10(11)14)4-8(2)6-13(17)18/h7-10,14H,3-6,11H2,1-2H3
InChIKeyWKBZQQMWCVDETE-UHFFFAOYSA-N
XLogP0.49
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
CID 11095181
3-hydroxy-5-methyl-6-nitrohexanoate
CID 23345463
(2S)-3-methyl-1-nitrobutan-2-amine
CID 162022733
1-aminoethanol;bis(nitric acid)
CID 173099484
2-methyl-1-nitrohexane
CID 146882628
1-nitrobutan-2-amine
CID 22561429
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
CID 163419344
CID 163419344
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
(2R)-3-nitrobutan-2-ol
CID 57132293
(2S)-2,3-dihydroxy-4-nitrobutanal
CID 72707826

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol?
The IUPAC name of 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol (CID 88760932) is 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol.
What is the SMILES notation for 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol?
The canonical SMILES for 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol is CC(CC(CC(C)C[N+](=O)[O-])C(N)O)C[N+](=O)[O-].
What is the InChIKey of 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol?
The InChIKey is WKBZQQMWCVDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5/c1-7(5-12(15)16)3-9(10(11)14)4-8(2)6-13(17)18/h7-10,14H,3-6,11H2,1-2H3.
What are the key properties of 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol?
1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol has a molecular weight of 263.29 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol is sourced from PubChem (CID 88760932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).