3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile

C18H13ClN2O4 — CID 71901989

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN2O4/c19-16-9-12(10-17-18(16)25-7-1-6-24-17)8-14(11-20)13-2-4-15(5-3-13)21(22)23/h2-5,8-10H,1,6-7H2
InChIKeyLGZTXUDDLWMJSQ-UHFFFAOYSA-N
MW356.77 g/mol
LogP4.47
Rot. Bonds3

About 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 71901989) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID71901989
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN2O4/c19-16-9-12(10-17-18(16)25-7-1-6-24-17)8-14(11-20)13-2-4-15(5-3-13)21(22)23/h2-5,8-10H,1,6-7H2
InChIKeyLGZTXUDDLWMJSQ-UHFFFAOYSA-N
XLogP4.47
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 9027434
5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine
CID 9036353
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 71901989) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is LGZTXUDDLWMJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-16-9-12(10-17-18(16)25-7-1-6-24-17)8-14(11-20)13-2-4-15(5-3-13)21(22)23/h2-5,8-10H,1,6-7H2.
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 356.77 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 71901989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).