4-(2-nitrophenyl)butan-2-ol

C10H13NO3 — CID 15667951

IUPAC4-(2-nitrophenyl)butan-2-ol
SMILESCC(O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-8(12)6-7-9-4-2-3-5-10(9)11(13)14/h2-5,8,12H,6-7H2,1H3
InChIKeySBLWDLVRVYKYJV-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.91
Rot. Bonds4

About 4-(2-nitrophenyl)butan-2-ol

4-(2-nitrophenyl)butan-2-ol (PubChem CID 15667951) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(2-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name4-(2-nitrophenyl)butan-2-ol
PubChem CID15667951
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-(2-nitrophenyl)butan-2-ol
SMILESCC(O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-8(12)6-7-9-4-2-3-5-10(9)11(13)14/h2-5,8,12H,6-7H2,1H3
InChIKeySBLWDLVRVYKYJV-UHFFFAOYSA-N
XLogP1.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.91
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 4-(2-nitrophenyl)butan-2-ol?
The IUPAC name of 4-(2-nitrophenyl)butan-2-ol (CID 15667951) is 4-(2-nitrophenyl)butan-2-ol.
What is the SMILES notation for 4-(2-nitrophenyl)butan-2-ol?
The canonical SMILES for 4-(2-nitrophenyl)butan-2-ol is CC(O)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)butan-2-ol?
The InChIKey is SBLWDLVRVYKYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(12)6-7-9-4-2-3-5-10(9)11(13)14/h2-5,8,12H,6-7H2,1H3.
What are the key properties of 4-(2-nitrophenyl)butan-2-ol?
4-(2-nitrophenyl)butan-2-ol has a molecular weight of 195.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)butan-2-ol is sourced from PubChem (CID 15667951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).