3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid

C20H14N2O6 — CID 178084104

IUPAC3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid
SMILESO=C(Nc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1)Oc1ccccc1
InChIInChI=1S/C20H14N2O6/c23-19(24)15-10-14(11-17(12-15)22(26)27)13-6-8-16(9-7-13)21-20(25)28-18-4-2-1-3-5-18/h1-12H,(H,21,25)(H,23,24)
InChIKeyNLSSCNHZCNJCPW-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.57
Rot. Bonds5

About 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid

3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid (PubChem CID 178084104) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid
PubChem CID178084104
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid
SMILESO=C(Nc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1)Oc1ccccc1
InChIInChI=1S/C20H14N2O6/c23-19(24)15-10-14(11-17(12-15)22(26)27)13-6-8-16(9-7-13)21-20(25)28-18-4-2-1-3-5-18/h1-12H,(H,21,25)(H,23,24)
InChIKeyNLSSCNHZCNJCPW-UHFFFAOYSA-N
XLogP4.57
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid?
The IUPAC name of 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid (CID 178084104) is 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid.
What is the SMILES notation for 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid?
The canonical SMILES for 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid is O=C(Nc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1)Oc1ccccc1.
What is the InChIKey of 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid?
The InChIKey is NLSSCNHZCNJCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6/c23-19(24)15-10-14(11-17(12-15)22(26)27)13-6-8-16(9-7-13)21-20(25)28-18-4-2-1-3-5-18/h1-12H,(H,21,25)(H,23,24).
What are the key properties of 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid?
3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid has a molecular weight of 378.34 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid is sourced from PubChem (CID 178084104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).