N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide

C14H12ClN3O4 — CID 78813932

IUPACN'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H12ClN3O4/c15-9-6-8(7-11-12(9)22-5-4-21-11)13(19)17-18-14(20)10-2-1-3-16-10/h1-3,6-7,16H,4-5H2,(H,17,19)(H,18,20)
InChIKeyMBBUIGYGJBOKRG-UHFFFAOYSA-N
MW321.72 g/mol
LogP1.51
Rot. Bonds2

About N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide

N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide (PubChem CID 78813932) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
PubChem CID78813932
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC NameN'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H12ClN3O4/c15-9-6-8(7-11-12(9)22-5-4-21-11)13(19)17-18-14(20)10-2-1-3-16-10/h1-3,6-7,16H,4-5H2,(H,17,19)(H,18,20)
InChIKeyMBBUIGYGJBOKRG-UHFFFAOYSA-N
XLogP1.51
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide (CID 78813932) is N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide is O=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide?
The InChIKey is MBBUIGYGJBOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c15-9-6-8(7-11-12(9)22-5-4-21-11)13(19)17-18-14(20)10-2-1-3-16-10/h1-3,6-7,16H,4-5H2,(H,17,19)(H,18,20).
What are the key properties of N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide?
N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide has a molecular weight of 321.72 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 78813932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).