2-(3-methyl-4-nitrophenyl)propan-2-ol

C10H13NO3 — CID 130153835

IUPAC2-(3-methyl-4-nitrophenyl)propan-2-ol
SMILESCc1cc(C(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-7-6-8(10(2,3)12)4-5-9(7)11(13)14/h4-6,12H,1-3H3
InChIKeyMKGYGZSSLSVNJG-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.13
Rot. Bonds2

About 2-(3-methyl-4-nitrophenyl)propan-2-ol

2-(3-methyl-4-nitrophenyl)propan-2-ol (PubChem CID 130153835) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenyl)propan-2-ol
PubChem CID130153835
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(3-methyl-4-nitrophenyl)propan-2-ol
SMILESCc1cc(C(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-7-6-8(10(2,3)12)4-5-9(7)11(13)14/h4-6,12H,1-3H3
InChIKeyMKGYGZSSLSVNJG-UHFFFAOYSA-N
XLogP2.13
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenyl)propan-2-ol?
The IUPAC name of 2-(3-methyl-4-nitrophenyl)propan-2-ol (CID 130153835) is 2-(3-methyl-4-nitrophenyl)propan-2-ol.
What is the SMILES notation for 2-(3-methyl-4-nitrophenyl)propan-2-ol?
The canonical SMILES for 2-(3-methyl-4-nitrophenyl)propan-2-ol is Cc1cc(C(C)(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenyl)propan-2-ol?
The InChIKey is MKGYGZSSLSVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7-6-8(10(2,3)12)4-5-9(7)11(13)14/h4-6,12H,1-3H3.
What are the key properties of 2-(3-methyl-4-nitrophenyl)propan-2-ol?
2-(3-methyl-4-nitrophenyl)propan-2-ol has a molecular weight of 195.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenyl)propan-2-ol is sourced from PubChem (CID 130153835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).