N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide

C21H15N5O6 — CID 35770906

IUPACN,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C(=Cc1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O6/c27-20(23-16-7-1-3-9-18(16)25(29)30)15(12-14-6-5-11-22-13-14)21(28)24-17-8-2-4-10-19(17)26(31)32/h1-13H,(H,23,27)(H,24,28)
InChIKeyGUBQABXRLMFHQN-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.56
Rot. Bonds7

About N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide

N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide (PubChem CID 35770906) has the molecular formula C21H15N5O6 and a molecular weight of 433.38 g/mol. Its IUPAC name is N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide
PubChem CID35770906
Molecular FormulaC21H15N5O6
Molecular Weight433.38 g/mol
Exact Mass433.10
IUPAC NameN,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C(=Cc1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O6/c27-20(23-16-7-1-3-9-18(16)25(29)30)15(12-14-6-5-11-22-13-14)21(28)24-17-8-2-4-10-19(17)26(31)32/h1-13H,(H,23,27)(H,24,28)
InChIKeyGUBQABXRLMFHQN-UHFFFAOYSA-N
XLogP3.56
TPSA157.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'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,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide?
The IUPAC name of N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide (CID 35770906) is N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide.
What is the SMILES notation for N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide?
The canonical SMILES for N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide is O=C(Nc1ccccc1[N+](=O)[O-])C(=Cc1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide?
The InChIKey is GUBQABXRLMFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O6/c27-20(23-16-7-1-3-9-18(16)25(29)30)15(12-14-6-5-11-22-13-14)21(28)24-17-8-2-4-10-19(17)26(31)32/h1-13H,(H,23,27)(H,24,28).
What are the key properties of N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide?
N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide has a molecular weight of 433.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-nitrophenyl)-2-(pyridin-3-ylmethylidene)propanediamide is sourced from PubChem (CID 35770906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).