6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine

C14H16ClNO4 — CID 115347609

IUPAC6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)/C(=C/c1cc(Cl)c2c(c1)OCCCO2)[N+](=O)[O-]
InChIInChI=1S/C14H16ClNO4/c1-9(2)12(16(17)18)7-10-6-11(15)14-13(8-10)19-4-3-5-20-14/h6-9H,3-5H2,1-2H3/b12-7-
InChIKeyNOFGEOQSORRHOW-GHXNOFRVSA-N
MW297.74 g/mol
LogP3.77
Rot. Bonds3

About 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine

6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 115347609) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID115347609
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)/C(=C/c1cc(Cl)c2c(c1)OCCCO2)[N+](=O)[O-]
InChIInChI=1S/C14H16ClNO4/c1-9(2)12(16(17)18)7-10-6-11(15)14-13(8-10)19-4-3-5-20-14/h6-9H,3-5H2,1-2H3/b12-7-
InChIKeyNOFGEOQSORRHOW-GHXNOFRVSA-N
XLogP3.77
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 71901989
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329965
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
CID 79335776
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 9027434
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
CID 9353065
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 115347609) is 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)/C(=C/c1cc(Cl)c2c(c1)OCCCO2)[N+](=O)[O-].
What is the InChIKey of 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is NOFGEOQSORRHOW-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9(2)12(16(17)18)7-10-6-11(15)14-13(8-10)19-4-3-5-20-14/h6-9H,3-5H2,1-2H3/b12-7-.
What are the key properties of 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine?
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 297.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 115347609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).