5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C16H16BrN5O3 — CID 6615201

IUPAC5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCN(CC)c1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C16H16BrN5O3/c1-3-21(4-2)13-9-12(18-11-7-5-10(17)6-8-11)16(22(23)24)15-14(13)19-25-20-15/h5-9,18H,3-4H2,1-2H3
InChIKeyIZZHSPGCNJVEFT-UHFFFAOYSA-N
MW406.24 g/mol
LogP4.48
Rot. Bonds6

About 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 6615201) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID6615201
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCCN(CC)c1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C16H16BrN5O3/c1-3-21(4-2)13-9-12(18-11-7-5-10(17)6-8-11)16(22(23)24)15-14(13)19-25-20-15/h5-9,18H,3-4H2,1-2H3
InChIKeyIZZHSPGCNJVEFT-UHFFFAOYSA-N
XLogP4.48
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 6615201) is 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CCN(CC)c1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is IZZHSPGCNJVEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c1-3-21(4-2)13-9-12(18-11-7-5-10(17)6-8-11)16(22(23)24)15-14(13)19-25-20-15/h5-9,18H,3-4H2,1-2H3.
What are the key properties of 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 406.24 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromophenyl)-7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 6615201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).