benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline

C17H15NO4 — CID 174688480

IUPACbenzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline
SMILESC#Cc1ccc(NC)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H9N.C8H6O4/c1-3-8-4-6-9(10-2)7-5-8;9-7(10)5-2-1-3-6(4-5)8(11)12/h1,4-7,10H,2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyBCYHHJMRQHNPMO-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.79
Rot. Bonds3

About benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline

benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline (PubChem CID 174688480) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline
PubChem CID174688480
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namebenzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline
SMILESC#Cc1ccc(NC)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H9N.C8H6O4/c1-3-8-4-6-9(10-2)7-5-8;9-7(10)5-2-1-3-6(4-5)8(11)12/h1,4-7,10H,2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyBCYHHJMRQHNPMO-UHFFFAOYSA-N
XLogP2.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethynylbenzoic acid
CID 15897047
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 59499607
4-ethynylbenzoic acid;hydrochloride
CID 87425407
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride
CID 174581600

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline?
The IUPAC name of benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline (CID 174688480) is benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline?
The canonical SMILES for benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline is C#Cc1ccc(NC)cc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline?
The InChIKey is BCYHHJMRQHNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H6O4/c1-3-8-4-6-9(10-2)7-5-8;9-7(10)5-2-1-3-6(4-5)8(11)12/h1,4-7,10H,2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline?
benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline has a molecular weight of 297.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline is sourced from PubChem (CID 174688480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).