3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one

C17H13ClN2O6 — CID 30805085

IUPAC3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H13ClN2O6/c18-12-6-10(7-15-16(12)25-5-1-4-24-15)9-19-13-8-11(20(22)23)2-3-14(13)26-17(19)21/h2-3,6-8H,1,4-5,9H2
InChIKeyWNHCYEZZBHFHIJ-UHFFFAOYSA-N
MW376.75 g/mol
LogP3.37
Rot. Bonds3

About 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one

3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 30805085) has the molecular formula C17H13ClN2O6 and a molecular weight of 376.75 g/mol. Its IUPAC name is 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID30805085
Molecular FormulaC17H13ClN2O6
Molecular Weight376.75 g/mol
Exact Mass376.05
IUPAC Name3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H13ClN2O6/c18-12-6-10(7-15-16(12)25-5-1-4-24-15)9-19-13-8-11(20(22)23)2-3-14(13)26-17(19)21/h2-3,6-8H,1,4-5,9H2
InChIKeyWNHCYEZZBHFHIJ-UHFFFAOYSA-N
XLogP3.37
TPSA96.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
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

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
CID 17410942
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
CID 78848397
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049287
3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
CID 47023121
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one (CID 30805085) is 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one is O=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is WNHCYEZZBHFHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O6/c18-12-6-10(7-15-16(12)25-5-1-4-24-15)9-19-13-8-11(20(22)23)2-3-14(13)26-17(19)21/h2-3,6-8H,1,4-5,9H2.
What are the key properties of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 376.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 30805085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).