3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol

C12H17NO3 — CID 115554163

IUPAC3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
SMILESCc1cccc([N+](=O)[O-])c1CC(O)C(C)C
InChIInChI=1S/C12H17NO3/c1-8(2)12(14)7-10-9(3)5-4-6-11(10)13(15)16/h4-6,8,12,14H,7H2,1-3H3
InChIKeyYWFLZSPSXXZRPT-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.46
Rot. Bonds4

About 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol

3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol (PubChem CID 115554163) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
PubChem CID115554163
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
SMILESCc1cccc([N+](=O)[O-])c1CC(O)C(C)C
InChIInChI=1S/C12H17NO3/c1-8(2)12(14)7-10-9(3)5-4-6-11(10)13(15)16/h4-6,8,12,14H,7H2,1-3H3
InChIKeyYWFLZSPSXXZRPT-UHFFFAOYSA-N
XLogP2.46
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
CID 115554188
3-methyl-1-(3-nitro-2-pyridinyl)butan-2-ol
CID 63200954
N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554130
1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
CID 115554126
1-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
2-(2-methyl-6-nitrophenyl)pentan-3-one
CID 115554102
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol?
The IUPAC name of 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol (CID 115554163) is 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol.
What is the SMILES notation for 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol?
The canonical SMILES for 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol is Cc1cccc([N+](=O)[O-])c1CC(O)C(C)C.
What is the InChIKey of 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol?
The InChIKey is YWFLZSPSXXZRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)12(14)7-10-9(3)5-4-6-11(10)13(15)16/h4-6,8,12,14H,7H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol?
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol is sourced from PubChem (CID 115554163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).