N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

C12H13ClN2O3 — CID 113458913

IUPACN-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1c(Cl)cccc1NC1CC2CCC1O2
InChIInChI=1S/C12H13ClN2O3/c13-8-2-1-3-9(12(8)15(16)17)14-10-6-7-4-5-11(10)18-7/h1-3,7,10-11,14H,4-6H2
InChIKeyURIIYMHDMRIPDK-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.98
Rot. Bonds3

About N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 113458913) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID113458913
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC NameN-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1c(Cl)cccc1NC1CC2CCC1O2
InChIInChI=1S/C12H13ClN2O3/c13-8-2-1-3-9(12(8)15(16)17)14-10-6-7-4-5-11(10)18-7/h1-3,7,10-11,14H,4-6H2
InChIKeyURIIYMHDMRIPDK-UHFFFAOYSA-N
XLogP2.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 104717991
3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611760
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
CID 114123762
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
7-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-benzothiazol-2-amine
CID 80719683
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 80601498

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 113458913) is N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is O=[N+]([O-])c1c(Cl)cccc1NC1CC2CCC1O2.
What is the InChIKey of N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is URIIYMHDMRIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-8-2-1-3-9(12(8)15(16)17)14-10-6-7-4-5-11(10)18-7/h1-3,7,10-11,14H,4-6H2.
What are the key properties of N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 268.70 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 113458913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).