N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

C14H12N4O3 — CID 71575227

IUPACN-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(CNc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O3/c1-9-2-4-10(5-3-9)8-15-12-7-6-11-13(17-21-16-11)14(12)18(19)20/h2-7,15H,8H2,1H3
InChIKeyBIIYEWRJZFDONN-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.05
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575227) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575227
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(CNc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O3/c1-9-2-4-10(5-3-9)8-15-12-7-6-11-13(17-21-16-11)14(12)18(19)20/h2-7,15H,8H2,1H3
InChIKeyBIIYEWRJZFDONN-UHFFFAOYSA-N
XLogP3.05
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.05
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 N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575227) is N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is Cc1ccc(CNc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is BIIYEWRJZFDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-9-2-4-10(5-3-9)8-15-12-7-6-11-13(17-21-16-11)14(12)18(19)20/h2-7,15H,8H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 284.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).