4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane

C12H13Cl2N3O4 — CID 142071697

IUPAC4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane
SMILESC.O=[N+]([O-])c1cc(O)c(-n2cnc(CO)c2)cc1C(Cl)Cl
InChIInChI=1S/C11H9Cl2N3O4.CH4/c12-11(13)7-1-9(10(18)2-8(7)16(19)20)15-3-6(4-17)14-5-15;/h1-3,5,11,17-18H,4H2;1H4
InChIKeyTWFROIFLYDVWIG-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.09
Rot. Bonds4

About 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane

4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane (PubChem CID 142071697) has the molecular formula C12H13Cl2N3O4 and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane.

Molecular Properties

Compound Name4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane
PubChem CID142071697
Molecular FormulaC12H13Cl2N3O4
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC Name4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane
SMILESC.O=[N+]([O-])c1cc(O)c(-n2cnc(CO)c2)cc1C(Cl)Cl
InChIInChI=1S/C11H9Cl2N3O4.CH4/c12-11(13)7-1-9(10(18)2-8(7)16(19)20)15-3-6(4-17)14-5-15;/h1-3,5,11,17-18H,4H2;1H4
InChIKeyTWFROIFLYDVWIG-UHFFFAOYSA-N
XLogP3.09
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane?
The IUPAC name of 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane (CID 142071697) is 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane.
What is the SMILES notation for 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane?
The canonical SMILES for 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane is C.O=[N+]([O-])c1cc(O)c(-n2cnc(CO)c2)cc1C(Cl)Cl.
What is the InChIKey of 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane?
The InChIKey is TWFROIFLYDVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O4.CH4/c12-11(13)7-1-9(10(18)2-8(7)16(19)20)15-3-6(4-17)14-5-15;/h1-3,5,11,17-18H,4H2;1H4.
What are the key properties of 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane?
4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane has a molecular weight of 334.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane is sourced from PubChem (CID 142071697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).