methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid

C20H16N2O5 — CID 141009632

IUPACmethyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
SMILESCN(C(=O)O)c1cc(Oc2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O5/c1-21(20(23)24)19-13-17(11-12-18(19)22(25)26)27-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)
InChIKeyZIJMDYUQAFQDHF-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.17
Rot. Bonds5

About methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid

methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid (PubChem CID 141009632) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
PubChem CID141009632
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Namemethyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
SMILESCN(C(=O)O)c1cc(Oc2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O5/c1-21(20(23)24)19-13-17(11-12-18(19)22(25)26)27-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)
InChIKeyZIJMDYUQAFQDHF-UHFFFAOYSA-N
XLogP5.17
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.17
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 methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid?
The IUPAC name of methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid (CID 141009632) is methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid.
What is the SMILES notation for methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid?
The canonical SMILES for methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid is CN(C(=O)O)c1cc(Oc2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid?
The InChIKey is ZIJMDYUQAFQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-21(20(23)24)19-13-17(11-12-18(19)22(25)26)27-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24).
What are the key properties of methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid?
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid has a molecular weight of 364.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid is sourced from PubChem (CID 141009632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).