N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

C25H19N5O4 — CID 1112703

IUPACN-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1C
InChIInChI=1S/C25H19N5O4/c1-15-6-8-19(12-16(15)2)29-27-21-9-7-18(14-22(21)28-29)26-25(31)24-11-10-23(34-24)17-4-3-5-20(13-17)30(32)33/h3-14H,1-2H3,(H,26,31)
InChIKeyWWPXVPOMBZFGAQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.46
Rot. Bonds5

About N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 1112703) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID1112703
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC NameN-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1C
InChIInChI=1S/C25H19N5O4/c1-15-6-8-19(12-16(15)2)29-27-21-9-7-18(14-22(21)28-29)26-25(31)24-11-10-23(34-24)17-4-3-5-20(13-17)30(32)33/h3-14H,1-2H3,(H,26,31)
InChIKeyWWPXVPOMBZFGAQ-UHFFFAOYSA-N
XLogP5.46
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.46
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 1112703) is N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)cc3n2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is WWPXVPOMBZFGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-15-6-8-19(12-16(15)2)29-27-21-9-7-18(14-22(21)28-29)26-25(31)24-11-10-23(34-24)17-4-3-5-20(13-17)30(32)33/h3-14H,1-2H3,(H,26,31).
What are the key properties of N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1112703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).