N-cyclohexyl-1,8-dinitronaphthalen-2-amine

C16H17N3O4 — CID 25215089

IUPACN-cyclohexyl-1,8-dinitronaphthalen-2-amine
SMILESO=[N+]([O-])c1cccc2ccc(NC3CCCCC3)c([N+](=O)[O-])c12
InChIInChI=1S/C16H17N3O4/c20-18(21)14-8-4-5-11-9-10-13(16(15(11)14)19(22)23)17-12-6-2-1-3-7-12/h4-5,8-10,12,17H,1-3,6-7H2
InChIKeyRSFIOXPDKOGIFY-UHFFFAOYSA-N
MW315.33 g/mol
LogP4.40
Rot. Bonds4

About N-cyclohexyl-1,8-dinitronaphthalen-2-amine

N-cyclohexyl-1,8-dinitronaphthalen-2-amine (PubChem CID 25215089) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-cyclohexyl-1,8-dinitronaphthalen-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-1,8-dinitronaphthalen-2-amine
PubChem CID25215089
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-cyclohexyl-1,8-dinitronaphthalen-2-amine
SMILESO=[N+]([O-])c1cccc2ccc(NC3CCCCC3)c([N+](=O)[O-])c12
InChIInChI=1S/C16H17N3O4/c20-18(21)14-8-4-5-11-9-10-13(16(15(11)14)19(22)23)17-12-6-2-1-3-7-12/h4-5,8-10,12,17H,1-3,6-7H2
InChIKeyRSFIOXPDKOGIFY-UHFFFAOYSA-N
XLogP4.40
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.40
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

3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-cycloheptyl-8-nitroquinolin-5-amine
CID 43386323
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
2-(cyclopentylamino)-3-nitrobenzonitrile
CID 175743449
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
2-chloro-N-cyclobutyl-6-nitroaniline
CID 62416552
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1,8-dinitronaphthalen-2-amine?
The IUPAC name of N-cyclohexyl-1,8-dinitronaphthalen-2-amine (CID 25215089) is N-cyclohexyl-1,8-dinitronaphthalen-2-amine.
What is the SMILES notation for N-cyclohexyl-1,8-dinitronaphthalen-2-amine?
The canonical SMILES for N-cyclohexyl-1,8-dinitronaphthalen-2-amine is O=[N+]([O-])c1cccc2ccc(NC3CCCCC3)c([N+](=O)[O-])c12.
What is the InChIKey of N-cyclohexyl-1,8-dinitronaphthalen-2-amine?
The InChIKey is RSFIOXPDKOGIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-18(21)14-8-4-5-11-9-10-13(16(15(11)14)19(22)23)17-12-6-2-1-3-7-12/h4-5,8-10,12,17H,1-3,6-7H2.
What are the key properties of N-cyclohexyl-1,8-dinitronaphthalen-2-amine?
N-cyclohexyl-1,8-dinitronaphthalen-2-amine has a molecular weight of 315.33 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,8-dinitronaphthalen-2-amine is sourced from PubChem (CID 25215089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).