7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C12H13Cl2N3O3 — CID 106891832

IUPAC7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13Cl2N3O3/c13-7-3-5(17(18)19)4-8(14)10(7)16-11-9(15)6-1-2-20-12(6)11/h3-4,6,9,11-12,16H,1-2,15H2
InChIKeyRJSNLXDVJBXFNX-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.43
Rot. Bonds3

About 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 106891832) has the molecular formula C12H13Cl2N3O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID106891832
Molecular FormulaC12H13Cl2N3O3
Molecular Weight318.16 g/mol
Exact Mass317.03
IUPAC Name7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESNC1C2CCOC2C1Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13Cl2N3O3/c13-7-3-5(17(18)19)4-8(14)10(7)16-11-9(15)6-1-2-20-12(6)11/h3-4,6,9,11-12,16H,1-2,15H2
InChIKeyRJSNLXDVJBXFNX-UHFFFAOYSA-N
XLogP2.43
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 115556132
8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211551
1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
CID 106891740
6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103472451
7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 103555036
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-6-chlorobenzamide
CID 66213061
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide
CID 66197087
8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66212718
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,6-dichlorobenzenesulfonamide
CID 66197296
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,6-dichlorobenzamide
CID 66194783
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-chloro-4-hydroxybenzamide
CID 66195347
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661

Frequently Asked Questions

What is the IUPAC name of 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 106891832) is 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is NC1C2CCOC2C1Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is RJSNLXDVJBXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3/c13-7-3-5(17(18)19)4-8(14)10(7)16-11-9(15)6-1-2-20-12(6)11/h3-4,6,9,11-12,16H,1-2,15H2.
What are the key properties of 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 318.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 106891832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).