(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate

C18H15ClN2O7 — CID 7878480

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H15ClN2O7/c19-14-3-1-11(2-4-14)18(23)20-7-16(22)27-9-13-6-15(21(24)25)5-12-8-26-10-28-17(12)13/h1-6H,7-10H2,(H,20,23)
InChIKeyQWWQSARZCBZPNH-UHFFFAOYSA-N
MW406.78 g/mol
LogP2.59
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 7878480) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID7878480
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H15ClN2O7/c19-14-3-1-11(2-4-14)18(23)20-7-16(22)27-9-13-6-15(21(24)25)5-12-8-26-10-28-17(12)13/h1-6H,7-10H2,(H,20,23)
InChIKeyQWWQSARZCBZPNH-UHFFFAOYSA-N
XLogP2.59
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 4035675
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 51547504
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141
(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 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate (CID 7878480) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is QWWQSARZCBZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O7/c19-14-3-1-11(2-4-14)18(23)20-7-16(22)27-9-13-6-15(21(24)25)5-12-8-26-10-28-17(12)13/h1-6H,7-10H2,(H,20,23).
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 406.78 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 7878480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).