2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol

C12H17NO3 — CID 54519445

IUPAC2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol
SMILESCc1cc([N+](=O)[O-])c(C(C)CO)c(C)c1C
InChIInChI=1S/C12H17NO3/c1-7-5-11(13(15)16)12(8(2)6-14)10(4)9(7)3/h5,8,14H,6H2,1-4H3
InChIKeyYOSWOYGADMHJCR-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.62
Rot. Bonds3

About 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol

2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol (PubChem CID 54519445) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol
PubChem CID54519445
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol
SMILESCc1cc([N+](=O)[O-])c(C(C)CO)c(C)c1C
InChIInChI=1S/C12H17NO3/c1-7-5-11(13(15)16)12(8(2)6-14)10(4)9(7)3/h5,8,14H,6H2,1-4H3
InChIKeyYOSWOYGADMHJCR-UHFFFAOYSA-N
XLogP2.62
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.62
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

3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
CID 140558332
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
CID 117441544
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol?
The IUPAC name of 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol (CID 54519445) is 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol.
What is the SMILES notation for 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol?
The canonical SMILES for 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol is Cc1cc([N+](=O)[O-])c(C(C)CO)c(C)c1C.
What is the InChIKey of 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol?
The InChIKey is YOSWOYGADMHJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-5-11(13(15)16)12(8(2)6-14)10(4)9(7)3/h5,8,14H,6H2,1-4H3.
What are the key properties of 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol?
2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol has a molecular weight of 223.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol is sourced from PubChem (CID 54519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).