N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide

C14H11N5O4 — CID 3153584

IUPACN-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N5O4/c1-8(20)15-9-2-4-10(5-3-9)16-12-7-6-11-13(18-23-17-11)14(12)19(21)22/h2-7,16H,1H3,(H,15,20)
InChIKeyTUIVQEWDJKNEGN-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.83
Rot. Bonds4

About N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide

N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide (PubChem CID 3153584) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
PubChem CID3153584
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC NameN-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N5O4/c1-8(20)15-9-2-4-10(5-3-9)16-12-7-6-11-13(18-23-17-11)14(12)19(21)22/h2-7,16H,1H3,(H,15,20)
InChIKeyTUIVQEWDJKNEGN-UHFFFAOYSA-N
XLogP2.83
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide (CID 3153584) is N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
The InChIKey is TUIVQEWDJKNEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c1-8(20)15-9-2-4-10(5-3-9)16-12-7-6-11-13(18-23-17-11)14(12)19(21)22/h2-7,16H,1H3,(H,15,20).
What are the key properties of N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide has a molecular weight of 313.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide is sourced from PubChem (CID 3153584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).