N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide

C18H12N2O6 — CID 4686766

IUPACN'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide
SMILESO=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N2O6/c21-16(11-5-6-14-15(8-11)25-9-24-14)19-20-17(22)12-7-10-3-1-2-4-13(10)26-18(12)23/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKeyQBDGPXAZZQWALS-UHFFFAOYSA-N
MW352.30 g/mol
LogP1.60
Rot. Bonds2

About N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide

N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide (PubChem CID 4686766) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide
PubChem CID4686766
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC NameN'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide
SMILESO=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N2O6/c21-16(11-5-6-14-15(8-11)25-9-24-14)19-20-17(22)12-7-10-3-1-2-4-13(10)26-18(12)23/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKeyQBDGPXAZZQWALS-UHFFFAOYSA-N
XLogP1.60
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
CID 101161930
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
CID 20930276
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
CID 16919217
N-[(2R)-2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
CID 124727869
N'-(5-bromofuran-2-carbonyl)-2-oxochromene-3-carbohydrazide
CID 599281
2-oxo-N'-(3,4,5-triethoxybenzoyl)chromene-3-carbohydrazide
CID 34250417
N'-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3-benzodioxole-5-carbohydrazide
CID 17479827
N'-(3-morpholin-4-ylsulfonylbenzoyl)-2-oxochromene-3-carbohydrazide
CID 2543495

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide?
The IUPAC name of N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide (CID 4686766) is N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide.
What is the SMILES notation for N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide?
The canonical SMILES for N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide is O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide?
The InChIKey is QBDGPXAZZQWALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6/c21-16(11-5-6-14-15(8-11)25-9-24-14)19-20-17(22)12-7-10-3-1-2-4-13(10)26-18(12)23/h1-8H,9H2,(H,19,21)(H,20,22).
What are the key properties of N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide?
N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide has a molecular weight of 352.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxole-5-carbonyl)-2-oxochromene-3-carbohydrazide is sourced from PubChem (CID 4686766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).