N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide

C17H10ClNO5 — CID 100794837

IUPACN-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C17H10ClNO5/c18-12-3-1-2-9-6-11(17(21)24-15(9)12)16(20)19-10-4-5-13-14(7-10)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyVOZXHHISDUHPFW-UHFFFAOYSA-N
MW343.72 g/mol
LogP3.43
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide

N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide (PubChem CID 100794837) has the molecular formula C17H10ClNO5 and a molecular weight of 343.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
PubChem CID100794837
Molecular FormulaC17H10ClNO5
Molecular Weight343.72 g/mol
Exact Mass343.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C17H10ClNO5/c18-12-3-1-2-9-6-11(17(21)24-15(9)12)16(20)19-10-4-5-13-14(7-10)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyVOZXHHISDUHPFW-UHFFFAOYSA-N
XLogP3.43
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100794839
N-(1,3-benzodioxol-5-yl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794204
8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794846
N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794451
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100795033
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
N-(1,3-benzodioxol-5-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 19207094
2-N-(1,3-benzodioxol-5-yl)-6-N-(2-chlorophenyl)pyridine-2,6-dicarboxamide
CID 109100819
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide (CID 100794837) is N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc2cccc(Cl)c2oc1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide?
The InChIKey is VOZXHHISDUHPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO5/c18-12-3-1-2-9-6-11(17(21)24-15(9)12)16(20)19-10-4-5-13-14(7-10)23-8-22-13/h1-7H,8H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide has a molecular weight of 343.72 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-8-chloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).