3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol

C12H17NO4 — CID 114249801

IUPAC3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
SMILESCc1cccc(OCC(O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-8(2)10(14)7-17-11-6-4-5-9(3)12(11)13(15)16/h4-6,8,10,14H,7H2,1-3H3
InChIKeyLORZTLIDUDKWBX-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.30
Rot. Bonds5

About 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol

3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol (PubChem CID 114249801) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
PubChem CID114249801
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
SMILESCc1cccc(OCC(O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-8(2)10(14)7-17-11-6-4-5-9(3)12(11)13(15)16/h4-6,8,10,14H,7H2,1-3H3
InChIKeyLORZTLIDUDKWBX-UHFFFAOYSA-N
XLogP2.30
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol?
The IUPAC name of 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol (CID 114249801) is 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol.
What is the SMILES notation for 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol?
The canonical SMILES for 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol is Cc1cccc(OCC(O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol?
The InChIKey is LORZTLIDUDKWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(2)10(14)7-17-11-6-4-5-9(3)12(11)13(15)16/h4-6,8,10,14H,7H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol?
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol has a molecular weight of 239.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol is sourced from PubChem (CID 114249801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).