benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid

C18H16N2O4 — CID 175159598

IUPACbenzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
SMILESNc1ccc(N)cc1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C12H8O4.C6H8N2/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;7-5-1-2-6(8)4-3-5/h1-6H,(H,13,14)(H,15,16);1-4H,7-8H2
InChIKeyWQVPQIFDEKDKTF-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.09
Rot. Bonds2

About benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid

benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid (PubChem CID 175159598) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Namebenzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
PubChem CID175159598
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namebenzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
SMILESNc1ccc(N)cc1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C12H8O4.C6H8N2/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;7-5-1-2-6(8)4-3-5/h1-6H,(H,13,14)(H,15,16);1-4H,7-8H2
InChIKeyWQVPQIFDEKDKTF-UHFFFAOYSA-N
XLogP3.09
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
4-aminobenzoic acid;hydrofluoride
CID 159690577
naphthalene-2-carboxylic acid
CID 175967775
bis(4-aminobenzoic acid);ethene
CID 158776608
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
hexacene-2-carboxylic acid
CID 87430666
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid?
The IUPAC name of benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid (CID 175159598) is benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid?
The canonical SMILES for benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid is Nc1ccc(N)cc1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid?
The InChIKey is WQVPQIFDEKDKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.C6H8N2/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;7-5-1-2-6(8)4-3-5/h1-6H,(H,13,14)(H,15,16);1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid?
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 175159598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).