3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol

C24H18N2O7 — CID 71387613

IUPAC3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Oc1ccccc1Cc1cccc2ccccc12
InChIInChI=1S/C17H14O.C7H4N2O6/c18-17-11-4-2-7-15(17)12-14-9-5-8-13-6-1-3-10-16(13)14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-11,18H,12H2;1-3H,(H,10,11)
InChIKeyJAJVSKTULJBCHQ-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.34
Rot. Bonds5

About 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol

3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol (PubChem CID 71387613) has the molecular formula C24H18N2O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol
PubChem CID71387613
Molecular FormulaC24H18N2O7
Molecular Weight446.42 g/mol
Exact Mass446.11
IUPAC Name3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Oc1ccccc1Cc1cccc2ccccc12
InChIInChI=1S/C17H14O.C7H4N2O6/c18-17-11-4-2-7-15(17)12-14-9-5-8-13-6-1-3-10-16(13)14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-11,18H,12H2;1-3H,(H,10,11)
InChIKeyJAJVSKTULJBCHQ-UHFFFAOYSA-N
XLogP5.34
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.34
H-Bond Donors ≤ 52
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

2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid
CID 71383594
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
4-(4-nitrophenyl)naphthalene-2-carboxylic acid
CID 174446453
3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole
CID 139057652
4-hydroxy-6-nitronaphthalene-2-carboxylic acid
CID 12788607
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
1-(bromomethyl)-3-nitronaphthalene
CID 12749181
5-methylbenzene-1,3-dicarboxylic acid;naphthalen-1-ol
CID 158292153
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol?
The IUPAC name of 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol (CID 71387613) is 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol.
What is the SMILES notation for 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol?
The canonical SMILES for 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Oc1ccccc1Cc1cccc2ccccc12.
What is the InChIKey of 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol?
The InChIKey is JAJVSKTULJBCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O.C7H4N2O6/c18-17-11-4-2-7-15(17)12-14-9-5-8-13-6-1-3-10-16(13)14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-11,18H,12H2;1-3H,(H,10,11).
What are the key properties of 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol?
3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol has a molecular weight of 446.42 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol is sourced from PubChem (CID 71387613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).