8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

C14H18ClN3O3 — CID 115556132

IUPAC8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1C(N)C2CCCOC21
InChIInChI=1S/C14H18ClN3O3/c1-7-5-11(18(19)20)9(15)6-10(7)17-13-12(16)8-3-2-4-21-14(8)13/h5-6,8,12-14,17H,2-4,16H2,1H3
InChIKeyFWSQQBIHZJITDK-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.47
Rot. Bonds3

About 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 115556132) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID115556132
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1C(N)C2CCCOC21
InChIInChI=1S/C14H18ClN3O3/c1-7-5-11(18(19)20)9(15)6-10(7)17-13-12(16)8-3-2-4-21-14(8)13/h5-6,8,12-14,17H,2-4,16H2,1H3
InChIKeyFWSQQBIHZJITDK-UHFFFAOYSA-N
XLogP2.47
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.47
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-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66212718
8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211551
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 106891832
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile
CID 66213112
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
2-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-6-chlorobenzamide
CID 66212527
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
8-N-(6-methylpyridazin-3-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211559
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381

Frequently Asked Questions

What is the IUPAC name of 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 115556132) is 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is Cc1cc([N+](=O)[O-])c(Cl)cc1NC1C(N)C2CCCOC21.
What is the InChIKey of 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is FWSQQBIHZJITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-7-5-11(18(19)20)9(15)6-10(7)17-13-12(16)8-3-2-4-21-14(8)13/h5-6,8,12-14,17H,2-4,16H2,1H3.
What are the key properties of 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 311.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 115556132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).