N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H16N4O3 — CID 43395044

IUPACN-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCC2CCCCC2)c2nonc12
InChIInChI=1S/C13H16N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h6-7,9,14H,1-5,8H2
InChIKeyUPBZLXLYYOUELY-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.12
Rot. Bonds4

About N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 43395044) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID43395044
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCC2CCCCC2)c2nonc12
InChIInChI=1S/C13H16N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h6-7,9,14H,1-5,8H2
InChIKeyUPBZLXLYYOUELY-UHFFFAOYSA-N
XLogP3.12
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518623
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
N-(cyclohexylmethyl)-8-nitroquinolin-5-amine
CID 43386314
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736962
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 43395044) is N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCC2CCCCC2)c2nonc12.
What is the InChIKey of N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is UPBZLXLYYOUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h6-7,9,14H,1-5,8H2.
What are the key properties of N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 276.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43395044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).