N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide

C18H13N5O6 — CID 135629475

IUPACN-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1-n1cccc1
InChIInChI=1S/C18H13N5O6/c24-17-12(9-13(22(26)27)10-16(17)23(28)29)11-19-20-18(25)14-5-1-2-6-15(14)21-7-3-4-8-21/h1-11,24H,(H,20,25)/b19-11-
InChIKeyTUDTVODTPDMFKX-ODLFYWEKSA-N
MW395.33 g/mol
LogP2.76
Rot. Bonds6

About N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 135629475) has the molecular formula C18H13N5O6 and a molecular weight of 395.33 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID135629475
Molecular FormulaC18H13N5O6
Molecular Weight395.33 g/mol
Exact Mass395.09
IUPAC NameN-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1-n1cccc1
InChIInChI=1S/C18H13N5O6/c24-17-12(9-13(22(26)27)10-16(17)23(28)29)11-19-20-18(25)14-5-1-2-6-15(14)21-7-3-4-8-21/h1-11,24H,(H,20,25)/b19-11-
InChIKeyTUDTVODTPDMFKX-ODLFYWEKSA-N
XLogP2.76
TPSA152.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012184
2-hydroxy-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135479551
2-hydroxy-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 137026862
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 135933657
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 135715855
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3791966
N-[2-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 135514407

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 135629475) is N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is O=C(N/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1-n1cccc1.
What is the InChIKey of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is TUDTVODTPDMFKX-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H13N5O6/c24-17-12(9-13(22(26)27)10-16(17)23(28)29)11-19-20-18(25)14-5-1-2-6-15(14)21-7-3-4-8-21/h1-11,24H,(H,20,25)/b19-11-.
What are the key properties of N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 395.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 135629475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).