7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid

C16H11NO4 — CID 71667687

IUPAC7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid
SMILESC#CCN(CC#C)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C16H11NO4/c1-3-7-17(8-4-2)12-6-5-11-9-13(15(18)19)16(20)21-14(11)10-12/h1-2,5-6,9-10H,7-8H2,(H,18,19)
InChIKeyUDBJVBGONKDLFY-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.56
Rot. Bonds4

About 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid

7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid (PubChem CID 71667687) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid
PubChem CID71667687
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid
SMILESC#CCN(CC#C)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C16H11NO4/c1-3-7-17(8-4-2)12-6-5-11-9-13(15(18)19)16(20)21-14(11)10-12/h1-2,5-6,9-10H,7-8H2,(H,18,19)
InChIKeyUDBJVBGONKDLFY-UHFFFAOYSA-N
XLogP1.56
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid (CID 71667687) is 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid is C#CCN(CC#C)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid?
The InChIKey is UDBJVBGONKDLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-3-7-17(8-4-2)12-6-5-11-9-13(15(18)19)16(20)21-14(11)10-12/h1-2,5-6,9-10H,7-8H2,(H,18,19).
What are the key properties of 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid?
7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(prop-2-ynyl)amino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 71667687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).