4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine

C16H18N4O3 — CID 59155395

IUPAC4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCCCC2C3CC4CC2C43)c2nonc12
InChIInChI=1S/C16H18N4O3/c21-20(22)13-4-3-12(15-16(13)19-23-18-15)17-5-1-2-9-10-6-8-7-11(9)14(8)10/h3-4,8-11,14,17H,1-2,5-7H2
InChIKeyBFAMKRSBPQEERU-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.23
Rot. Bonds6

About 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine

4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine (PubChem CID 59155395) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine
PubChem CID59155395
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCCCC2C3CC4CC2C43)c2nonc12
InChIInChI=1S/C16H18N4O3/c21-20(22)13-4-3-12(15-16(13)19-23-18-15)17-5-1-2-9-10-6-8-7-11(9)14(8)10/h3-4,8-11,14,17H,1-2,5-7H2
InChIKeyBFAMKRSBPQEERU-UHFFFAOYSA-N
XLogP3.23
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine (CID 59155395) is 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCCCC2C3CC4CC2C43)c2nonc12.
What is the InChIKey of 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine?
The InChIKey is BFAMKRSBPQEERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-20(22)13-4-3-12(15-16(13)19-23-18-15)17-5-1-2-9-10-6-8-7-11(9)14(8)10/h3-4,8-11,14,17H,1-2,5-7H2.
What are the key properties of 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine has a molecular weight of 314.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-(2-tricyclo[3.1.1.03,6]heptanyl)propyl]-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 59155395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).