2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid

C18H10N2O5 — CID 139963516

IUPAC2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid
SMILESN#Cc1ccc2cc(Oc3ccc([N+](=O)[O-])cc3C(=O)O)ccc2c1
InChIInChI=1S/C18H10N2O5/c19-10-11-1-2-13-8-15(5-3-12(13)7-11)25-17-6-4-14(20(23)24)9-16(17)18(21)22/h1-9H,(H,21,22)
InChIKeyOJOJTHMFGWUWSG-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.11
Rot. Bonds4

About 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid

2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid (PubChem CID 139963516) has the molecular formula C18H10N2O5 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid
PubChem CID139963516
Molecular FormulaC18H10N2O5
Molecular Weight334.29 g/mol
Exact Mass334.06
IUPAC Name2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid
SMILESN#Cc1ccc2cc(Oc3ccc([N+](=O)[O-])cc3C(=O)O)ccc2c1
InChIInChI=1S/C18H10N2O5/c19-10-11-1-2-13-8-15(5-3-12(13)7-11)25-17-6-4-14(20(23)24)9-16(17)18(21)22/h1-9H,(H,21,22)
InChIKeyOJOJTHMFGWUWSG-UHFFFAOYSA-N
XLogP4.11
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
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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Related Compounds

2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
5-bromo-2-(3-cyanophenoxy)benzoic acid
CID 114061355
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-iodo-5-nitrobenzoic acid
CID 3848745
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(4-nitrophenoxy)benzoic acid
CID 139059188

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid?
The IUPAC name of 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid (CID 139963516) is 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid is N#Cc1ccc2cc(Oc3ccc([N+](=O)[O-])cc3C(=O)O)ccc2c1.
What is the InChIKey of 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid?
The InChIKey is OJOJTHMFGWUWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O5/c19-10-11-1-2-13-8-15(5-3-12(13)7-11)25-17-6-4-14(20(23)24)9-16(17)18(21)22/h1-9H,(H,21,22).
What are the key properties of 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid?
2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid has a molecular weight of 334.29 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 139963516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).