N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide

C15H13N5O3 — CID 9015012

IUPACN-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C#N)n1C
InChIInChI=1S/C15H13N5O3/c1-10-12(7-14(8-16)19(10)2)9-17-18-15(21)11-3-5-13(6-4-11)20(22)23/h3-7,9H,1-2H3,(H,18,21)/b17-9-
InChIKeyVQGSYYNYIQLECZ-MFOYZWKCSA-N
MW311.30 g/mol
LogP1.88
Rot. Bonds4

About N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide

N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 9015012) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
PubChem CID9015012
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC NameN-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C#N)n1C
InChIInChI=1S/C15H13N5O3/c1-10-12(7-14(8-16)19(10)2)9-17-18-15(21)11-3-5-13(6-4-11)20(22)23/h3-7,9H,1-2H3,(H,18,21)/b17-9-
InChIKeyVQGSYYNYIQLECZ-MFOYZWKCSA-N
XLogP1.88
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.88
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)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 6905938
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457
4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid
CID 9013325
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
CID 2016237
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide (CID 9015012) is N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide is Cc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C#N)n1C.
What is the InChIKey of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is VQGSYYNYIQLECZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-10-12(7-14(8-16)19(10)2)9-17-18-15(21)11-3-5-13(6-4-11)20(22)23/h3-7,9H,1-2H3,(H,18,21)/b17-9-.
What are the key properties of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide?
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 311.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9015012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).