3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid

C14H12N2O3 — CID 3075978

IUPAC3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C=C(Cn1ccnc1)CO2
InChIInChI=1S/C14H12N2O3/c17-14(18)11-1-2-13-12(6-11)5-10(8-19-13)7-16-4-3-15-9-16/h1-6,9H,7-8H2,(H,17,18)
InChIKeyGGCTZXGFWKXKFC-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.06
Rot. Bonds3

About 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid

3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid (PubChem CID 3075978) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid
PubChem CID3075978
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C=C(Cn1ccnc1)CO2
InChIInChI=1S/C14H12N2O3/c17-14(18)11-1-2-13-12(6-11)5-10(8-19-13)7-16-4-3-15-9-16/h1-6,9H,7-8H2,(H,17,18)
InChIKeyGGCTZXGFWKXKFC-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid (CID 3075978) is 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid is O=C(O)c1ccc2c(c1)C=C(Cn1ccnc1)CO2.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid?
The InChIKey is GGCTZXGFWKXKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14(18)11-1-2-13-12(6-11)5-10(8-19-13)7-16-4-3-15-9-16/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid?
3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 3075978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).