2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine

C11H13ClN4O2 — CID 73146438

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C11H13ClN4O2/c12-8-4-7(6-15-16-11(13)14)5-9-10(8)18-3-1-2-17-9/h4-6H,1-3H2,(H4,13,14,16)
InChIKeyHKCZRIXAYHEVRL-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.11
Rot. Bonds2

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine (PubChem CID 73146438) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
PubChem CID73146438
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C11H13ClN4O2/c12-8-4-7(6-15-16-11(13)14)5-9-10(8)18-3-1-2-17-9/h4-6H,1-3H2,(H4,13,14,16)
InChIKeyHKCZRIXAYHEVRL-UHFFFAOYSA-N
XLogP1.11
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9211174
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 9194557
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
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]butan-1-ol
CID 79335776
5-chloro-7-ethenyl-2,3-dihydro-1,4-benzodioxine
CID 64665956
benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate
CID 168612046
2-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]guanidine
CID 66842140
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine (CID 73146438) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine is NC(N)=NN=Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine?
The InChIKey is HKCZRIXAYHEVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c12-8-4-7(6-15-16-11(13)14)5-9-10(8)18-3-1-2-17-9/h4-6H,1-3H2,(H4,13,14,16).
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine has a molecular weight of 268.70 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine is sourced from PubChem (CID 73146438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).