N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine

C12H16N4O3 — CID 55030968

IUPACN-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCCC(CC)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H16N4O3/c1-3-5-8(4-2)13-9-6-7-10(16(17)18)12-11(9)14-19-15-12/h6-8,13H,3-5H2,1-2H3
InChIKeyBCDYBTGKJBAZHW-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.12
Rot. Bonds6

About N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine

N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 55030968) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID55030968
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCCC(CC)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H16N4O3/c1-3-5-8(4-2)13-9-6-7-10(16(17)18)12-11(9)14-19-15-12/h6-8,13H,3-5H2,1-2H3
InChIKeyBCDYBTGKJBAZHW-UHFFFAOYSA-N
XLogP3.12
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
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-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 65048445
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 55030968) is N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine is CCCC(CC)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is BCDYBTGKJBAZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-5-8(4-2)13-9-6-7-10(16(17)18)12-11(9)14-19-15-12/h6-8,13H,3-5H2,1-2H3.
What are the key properties of N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 264.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 55030968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).