4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide

C16H11N5O3 — CID 3782779

IUPAC4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1cccc2nccnc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O3/c22-16(11-4-6-13(7-5-11)21(23)24)20-19-10-12-2-1-3-14-15(12)18-9-8-17-14/h1-10H,(H,20,22)
InChIKeyDCOOLOQMMMNHQV-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.30
Rot. Bonds4

About 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide

4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide (PubChem CID 3782779) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide
PubChem CID3782779
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC Name4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1cccc2nccnc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O3/c22-16(11-4-6-13(7-5-11)21(23)24)20-19-10-12-2-1-3-14-15(12)18-9-8-17-14/h1-10H,(H,20,22)
InChIKeyDCOOLOQMMMNHQV-UHFFFAOYSA-N
XLogP2.30
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
3-nitro-N-(quinolin-8-ylmethylideneamino)benzamide
CID 869572
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
N-[(E)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 5349322
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126082904
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457
N-[(Z)-(2-nitrophenyl)methylideneamino]quinoline-6-carboxamide
CID 155522498
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide?
The IUPAC name of 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide (CID 3782779) is 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide?
The canonical SMILES for 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide is O=C(NN=Cc1cccc2nccnc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide?
The InChIKey is DCOOLOQMMMNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3/c22-16(11-4-6-13(7-5-11)21(23)24)20-19-10-12-2-1-3-14-15(12)18-9-8-17-14/h1-10H,(H,20,22).
What are the key properties of 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide?
4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide has a molecular weight of 321.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(quinoxalin-5-ylmethylideneamino)benzamide is sourced from PubChem (CID 3782779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).