N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide

C14H11N5O4 — CID 145124384

IUPACN-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H11N5O4/c1-15-14(20)8-4-2-3-5-9(8)16-10-6-7-11(19(21)22)13-12(10)17-23-18-13/h2-7,16H,1H3,(H,15,20)
InChIKeyXTSMEHQTPPIOGT-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.23
Rot. Bonds4

About N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide

N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide (PubChem CID 145124384) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide
PubChem CID145124384
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC NameN-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H11N5O4/c1-15-14(20)8-4-2-3-5-9(8)16-10-6-7-11(19(21)22)13-12(10)17-23-18-13/h2-7,16H,1H3,(H,15,20)
InChIKeyXTSMEHQTPPIOGT-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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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Related Compounds

2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
CID 2836605
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128188
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
CID 159912004
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
CID 90896022

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide?
The IUPAC name of N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide (CID 145124384) is N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide.
What is the SMILES notation for N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide?
The canonical SMILES for N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide is CNC(=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide?
The InChIKey is XTSMEHQTPPIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c1-15-14(20)8-4-2-3-5-9(8)16-10-6-7-11(19(21)22)13-12(10)17-23-18-13/h2-7,16H,1H3,(H,15,20).
What are the key properties of N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide?
N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide has a molecular weight of 313.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide is sourced from PubChem (CID 145124384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).