1-(4-methoxyphenyl)-2-nitropropan-1-ol

C10H13NO4 — CID 10330782

IUPAC1-(4-methoxyphenyl)-2-nitropropan-1-ol
SMILESCOc1ccc(C(O)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4/c1-7(11(13)14)10(12)8-3-5-9(15-2)6-4-8/h3-7,10,12H,1-2H3
InChIKeyBTEJYEKSJZDWDU-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.39
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-nitropropan-1-ol

1-(4-methoxyphenyl)-2-nitropropan-1-ol (PubChem CID 10330782) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-nitropropan-1-ol
PubChem CID10330782
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-(4-methoxyphenyl)-2-nitropropan-1-ol
SMILESCOc1ccc(C(O)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4/c1-7(11(13)14)10(12)8-3-5-9(15-2)6-4-8/h3-7,10,12H,1-2H3
InChIKeyBTEJYEKSJZDWDU-UHFFFAOYSA-N
XLogP1.39
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-nitropropan-1-ol?
The IUPAC name of 1-(4-methoxyphenyl)-2-nitropropan-1-ol (CID 10330782) is 1-(4-methoxyphenyl)-2-nitropropan-1-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-nitropropan-1-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-2-nitropropan-1-ol is COc1ccc(C(O)C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-nitropropan-1-ol?
The InChIKey is BTEJYEKSJZDWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(11(13)14)10(12)8-3-5-9(15-2)6-4-8/h3-7,10,12H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-nitropropan-1-ol?
1-(4-methoxyphenyl)-2-nitropropan-1-ol has a molecular weight of 211.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-nitropropan-1-ol is sourced from PubChem (CID 10330782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).