3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

C17H12N2O4 — CID 56851703

IUPAC3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIInChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
InChIKeyZLIDMWNTWSBTSM-UHFFFAOYSA-N
MW308.29 g/mol
LogP4.19
Rot. Bonds4

About 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

3-[(4-nitronaphthalen-1-yl)amino]benzoic acid (PubChem CID 56851703) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
PubChem CID56851703
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1
InChIInChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
InChIKeyZLIDMWNTWSBTSM-UHFFFAOYSA-N
XLogP4.19
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 54.19
H-Bond Donors ≤ 52
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 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid (CID 56851703) is 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3ccccc23)c1.
What is the InChIKey of 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid?
The InChIKey is ZLIDMWNTWSBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21).
What are the key properties of 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid?
3-[(4-nitronaphthalen-1-yl)amino]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid is sourced from PubChem (CID 56851703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).