benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride

C14H15ClN2O4 — CID 174581600

IUPACbenzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride
SMILESCNc1cccnc1.Cl.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C6H8N2.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-7-6-3-2-4-8-5-6;/h1-4H,(H,9,10)(H,11,12);2-5,7H,1H3;1H
InChIKeyJBJYKYWWQWGUEA-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.63
Rot. Bonds3

About benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride

benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride (PubChem CID 174581600) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride
PubChem CID174581600
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Namebenzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride
SMILESCNc1cccnc1.Cl.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C6H8N2.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-7-6-3-2-4-8-5-6;/h1-4H,(H,9,10)(H,11,12);2-5,7H,1H3;1H
InChIKeyJBJYKYWWQWGUEA-UHFFFAOYSA-N
XLogP2.63
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)benzoic acid;hydrochloride
CID 55250935
[3-(methylamino)phenyl]-pyridin-3-ylmethanone
CID 116917352
ethane;N-methylpyridin-3-amine
CID 91430147
azane;N-methylpyridin-3-amine
CID 70247108
benzene-1,3-dicarboxylic acid;N-methylpyrazin-2-amine
CID 174577311
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
4-methyl-3-(pyridin-3-ylamino)benzoic acid
CID 82536002
3-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzoic acid
CID 6110649
3-pyridin-3-ylbenzoic acid
CID 2795575
4-(pyridin-3-ylamino)benzoic acid
CID 62231528
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
benzene-1,3-dicarboxylic acid;N-methylpyridin-2-amine;hydrochloride
CID 174581596

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride?
The IUPAC name of benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride (CID 174581600) is benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride?
The canonical SMILES for benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride is CNc1cccnc1.Cl.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride?
The InChIKey is JBJYKYWWQWGUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H8N2.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-7-6-3-2-4-8-5-6;/h1-4H,(H,9,10)(H,11,12);2-5,7H,1H3;1H.
What are the key properties of benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride?
benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride has a molecular weight of 310.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride is sourced from PubChem (CID 174581600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).