3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

C21H14N2O8 — CID 18506192

IUPAC3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1cccc(C(=O)O)c1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O8/c24-19(12-5-3-6-13(11-12)23(29)30)22-15-8-1-2-9-16(15)31-17-10-4-7-14(20(25)26)18(17)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKeyMMECQHXUFUGKCI-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.04
Rot. Bonds7

About 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 18506192) has the molecular formula C21H14N2O8 and a molecular weight of 422.35 g/mol. Its IUPAC name is 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
PubChem CID18506192
Molecular FormulaC21H14N2O8
Molecular Weight422.35 g/mol
Exact Mass422.08
IUPAC Name3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1cccc(C(=O)O)c1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O8/c24-19(12-5-3-6-13(11-12)23(29)30)22-15-8-1-2-9-16(15)31-17-10-4-7-14(20(25)26)18(17)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKeyMMECQHXUFUGKCI-UHFFFAOYSA-N
XLogP4.04
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(3-methoxyphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 3548121
N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide
CID 86589710
2-[(3-nitrobenzoyl)amino]-N-pyridin-4-ylbenzamide
CID 1313628
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid (CID 18506192) is 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1cccc(C(=O)O)c1C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is MMECQHXUFUGKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O8/c24-19(12-5-3-6-13(11-12)23(29)30)22-15-8-1-2-9-16(15)31-17-10-4-7-14(20(25)26)18(17)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid?
3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 422.35 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 18506192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).