N-(2,4-dinitrophenyl)cycloheptanamine

C13H17N3O4 — CID 9283016

IUPACN-(2,4-dinitrophenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-15(18)11-7-8-12(13(9-11)16(19)20)14-10-5-3-1-2-4-6-10/h7-10,14H,1-6H2
InChIKeyLZHFBMWMNWNMJX-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.64
Rot. Bonds4

About N-(2,4-dinitrophenyl)cycloheptanamine

N-(2,4-dinitrophenyl)cycloheptanamine (PubChem CID 9283016) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)cycloheptanamine
PubChem CID9283016
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2,4-dinitrophenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-15(18)11-7-8-12(13(9-11)16(19)20)14-10-5-3-1-2-4-6-10/h7-10,14H,1-6H2
InChIKeyLZHFBMWMNWNMJX-UHFFFAOYSA-N
XLogP3.64
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162378965
2-(cyclopentylamino)-N-(2,4-dinitrophenyl)acetamide
CID 17066729
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)cycloheptanamine?
The IUPAC name of N-(2,4-dinitrophenyl)cycloheptanamine (CID 9283016) is N-(2,4-dinitrophenyl)cycloheptanamine.
What is the SMILES notation for N-(2,4-dinitrophenyl)cycloheptanamine?
The canonical SMILES for N-(2,4-dinitrophenyl)cycloheptanamine is O=[N+]([O-])c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dinitrophenyl)cycloheptanamine?
The InChIKey is LZHFBMWMNWNMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-15(18)11-7-8-12(13(9-11)16(19)20)14-10-5-3-1-2-4-6-10/h7-10,14H,1-6H2.
What are the key properties of N-(2,4-dinitrophenyl)cycloheptanamine?
N-(2,4-dinitrophenyl)cycloheptanamine has a molecular weight of 279.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)cycloheptanamine is sourced from PubChem (CID 9283016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).