7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C14H11ClN4O3 — CID 3739936

IUPAC7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(C)c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN4O3/c1-7-3-4-8(2)10(5-7)16-11-6-9(15)12-13(18-22-17-12)14(11)19(20)21/h3-6,16H,1-2H3
InChIKeyDPIBCJMZSYOGCZ-UHFFFAOYSA-N
MW318.72 g/mol
LogP4.14
Rot. Bonds3

About 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3739936) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3739936
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Name7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(C)c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN4O3/c1-7-3-4-8(2)10(5-7)16-11-6-9(15)12-13(18-22-17-12)14(11)19(20)21/h3-6,16H,1-2H3
InChIKeyDPIBCJMZSYOGCZ-UHFFFAOYSA-N
XLogP4.14
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3739936) is 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is Cc1ccc(C)c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1.
What is the InChIKey of 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is DPIBCJMZSYOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c1-7-3-4-8(2)10(5-7)16-11-6-9(15)12-13(18-22-17-12)14(11)19(20)21/h3-6,16H,1-2H3.
What are the key properties of 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 318.72 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2,5-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3739936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).