cycloheptyl-[(4-nitrophenyl)methyl]azanium

C14H21N2O2+ — CID 4743395

IUPACcycloheptyl-[(4-nitrophenyl)methyl]azanium
SMILESO=[N+]([O-])c1ccc(C[NH2+]C2CCCCCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2/p+1
InChIKeyJIFJLALKYPETLR-UHFFFAOYSA-O
MW249.33 g/mol
LogP2.38
Rot. Bonds4

About cycloheptyl-[(4-nitrophenyl)methyl]azanium

cycloheptyl-[(4-nitrophenyl)methyl]azanium (PubChem CID 4743395) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is cycloheptyl-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Namecycloheptyl-[(4-nitrophenyl)methyl]azanium
PubChem CID4743395
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Namecycloheptyl-[(4-nitrophenyl)methyl]azanium
SMILESO=[N+]([O-])c1ccc(C[NH2+]C2CCCCCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2/p+1
InChIKeyJIFJLALKYPETLR-UHFFFAOYSA-O
XLogP2.38
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
N-cyclohexyl-N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 71897935
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of cycloheptyl-[(4-nitrophenyl)methyl]azanium (CID 4743395) is cycloheptyl-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for cycloheptyl-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for cycloheptyl-[(4-nitrophenyl)methyl]azanium is O=[N+]([O-])c1ccc(C[NH2+]C2CCCCCC2)cc1.
What is the InChIKey of cycloheptyl-[(4-nitrophenyl)methyl]azanium?
The InChIKey is JIFJLALKYPETLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2/p+1.
What are the key properties of cycloheptyl-[(4-nitrophenyl)methyl]azanium?
cycloheptyl-[(4-nitrophenyl)methyl]azanium has a molecular weight of 249.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 4743395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).