N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine

C15H13N3O3 — CID 11956805

IUPACN,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine
SMILESCc1nc2cc([N+](=O)[O-])c(N(C)c3ccccc3)cc2o1
InChIInChI=1S/C15H13N3O3/c1-10-16-12-8-14(18(19)20)13(9-15(12)21-10)17(2)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyKNJXRRMLGWGCEU-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.81
Rot. Bonds3

About N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine

N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine (PubChem CID 11956805) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine
PubChem CID11956805
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC NameN,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine
SMILESCc1nc2cc([N+](=O)[O-])c(N(C)c3ccccc3)cc2o1
InChIInChI=1S/C15H13N3O3/c1-10-16-12-8-14(18(19)20)13(9-15(12)21-10)17(2)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyKNJXRRMLGWGCEU-UHFFFAOYSA-N
XLogP3.81
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine?
The IUPAC name of N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine (CID 11956805) is N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine?
The canonical SMILES for N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine is Cc1nc2cc([N+](=O)[O-])c(N(C)c3ccccc3)cc2o1.
What is the InChIKey of N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine?
The InChIKey is KNJXRRMLGWGCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10-16-12-8-14(18(19)20)13(9-15(12)21-10)17(2)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine?
N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine has a molecular weight of 283.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-nitro-N-phenyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 11956805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).