2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline

C15H13N3O3 — CID 91686913

IUPAC2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1N
InChIInChI=1S/C15H13N3O3/c1-8-5-10(3-4-12(8)16)15-17-13-7-11(18(19)20)6-9(2)14(13)21-15/h3-7H,16H2,1-2H3
InChIKeyIGFKIZPVYHXERE-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.60
Rot. Bonds2

About 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline

2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline (PubChem CID 91686913) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
PubChem CID91686913
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1N
InChIInChI=1S/C15H13N3O3/c1-8-5-10(3-4-12(8)16)15-17-13-7-11(18(19)20)6-9(2)14(13)21-15/h3-7H,16H2,1-2H3
InChIKeyIGFKIZPVYHXERE-UHFFFAOYSA-N
XLogP3.60
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline (CID 91686913) is 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline is Cc1cc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)ccc1N.
What is the InChIKey of 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is IGFKIZPVYHXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-8-5-10(3-4-12(8)16)15-17-13-7-11(18(19)20)6-9(2)14(13)21-15/h3-7H,16H2,1-2H3.
What are the key properties of 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline?
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 283.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 91686913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).