4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide

C16H14ClN3O5 — CID 51547504

IUPAC4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
SMILESN/C(=N\OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O5/c17-13-3-1-10(2-4-13)16(18)19-25-8-12-6-14(20(21)22)5-11-7-23-9-24-15(11)12/h1-6H,7-9H2,(H2,18,19)
InChIKeyWMCYEZVWJFSHKY-UHFFFAOYSA-N
MW363.76 g/mol
LogP2.95
Rot. Bonds5

About 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide

4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide (PubChem CID 51547504) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
PubChem CID51547504
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
SMILESN/C(=N\OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O5/c17-13-3-1-10(2-4-13)16(18)19-25-8-12-6-14(20(21)22)5-11-7-23-9-24-15(11)12/h1-6H,7-9H2,(H2,18,19)
InChIKeyWMCYEZVWJFSHKY-UHFFFAOYSA-N
XLogP2.95
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
CID 7702215
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2080339

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide (CID 51547504) is 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide is N/C(=N\OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide?
The InChIKey is WMCYEZVWJFSHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c17-13-3-1-10(2-4-13)16(18)19-25-8-12-6-14(20(21)22)5-11-7-23-9-24-15(11)12/h1-6H,7-9H2,(H2,18,19).
What are the key properties of 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide?
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide has a molecular weight of 363.76 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 51547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).