4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile

C14H16ClN3O — CID 66213112

IUPAC4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NC2C(N)C3CCCOC32)c(Cl)c1
InChIInChI=1S/C14H16ClN3O/c15-10-6-8(7-16)3-4-11(10)18-13-12(17)9-2-1-5-19-14(9)13/h3-4,6,9,12-14,18H,1-2,5,17H2
InChIKeyKRDLSXXRLFVSLI-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.13
Rot. Bonds2

About 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile

4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile (PubChem CID 66213112) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile
PubChem CID66213112
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NC2C(N)C3CCCOC32)c(Cl)c1
InChIInChI=1S/C14H16ClN3O/c15-10-6-8(7-16)3-4-11(10)18-13-12(17)9-2-1-5-19-14(9)13/h3-4,6,9,12-14,18H,1-2,5,17H2
InChIKeyKRDLSXXRLFVSLI-UHFFFAOYSA-N
XLogP2.13
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-cyanobenzenesulfonamide
CID 66210964
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzamide
CID 66210943
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide
CID 66213103
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
3-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]pyridazine-4-carbonitrile
CID 80515067
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 66212099
8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211561
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 115556132
2-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-5-fluorobenzamide
CID 66212922
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
8-N-(6-ethyl-2-methylpyrimidin-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211179

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile (CID 66213112) is 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile is N#Cc1ccc(NC2C(N)C3CCCOC32)c(Cl)c1.
What is the InChIKey of 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile?
The InChIKey is KRDLSXXRLFVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-10-6-8(7-16)3-4-11(10)18-13-12(17)9-2-1-5-19-14(9)13/h3-4,6,9,12-14,18H,1-2,5,17H2.
What are the key properties of 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile?
4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile has a molecular weight of 277.75 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 66213112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).