N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate

C13H14N4O5 — CID 139049048

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccccc1O.O
InChIInChI=1S/C13H12N4O4.H2O/c1-16-8-10(17(20)21)6-11(16)13(19)15-14-7-9-4-2-3-5-12(9)18;/h2-8,18H,1H3,(H,15,19);1H2/b14-7+;
InChIKeyBHQMIAFXXVIGNM-FJUODKGNSA-N
MW306.28 g/mol
LogP0.58
Rot. Bonds4

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate (PubChem CID 139049048) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate
PubChem CID139049048
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccccc1O.O
InChIInChI=1S/C13H12N4O4.H2O/c1-16-8-10(17(20)21)6-11(16)13(19)15-14-7-9-4-2-3-5-12(9)18;/h2-8,18H,1H3,(H,15,19);1H2/b14-7+;
InChIKeyBHQMIAFXXVIGNM-FJUODKGNSA-N
XLogP0.58
TPSA141.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(2-hydroxy-5-nitrobenzylidene)isonicotinohydrazide
CID 135458874
N-[4-[(4-Hydroxybenzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568409
(E)-N'-(2-hydroxy-5-nitrobenzylidene)nicotinohydrazide
CID 135400368
N'-[(E)-(2-hydroxyphenyl)methylidene]pyridine-2-carbohydrazide
CID 135810869
N'-[1-(2-Hydroxyphenyl)ethylidene]picolinic hydrazide
CID 135541834
N'-(2-Hydroxybenzylidene)-2-pyridinecarbohydrazide
CID 135459071
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]pyridine-2-carbohydrazide
CID 135531609
Salicylidene-2-pyridinecarbohydrazide
CID 556664
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3736023
cobalt(2+);bis(2-[(E)-[(1-methyl-4-nitropyrrole-2-carbonyl)hydrazinylidene]methyl]phenolate)
CID 139049046
(E)-N'-Benzylidene-1-methyl-4-nitro-1H-pyrrole-2-carbohydrazide
CID 139086883
N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 64780503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate (CID 139049048) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate is Cn1cc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccccc1O.O.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate?
The InChIKey is BHQMIAFXXVIGNM-FJUODKGNSA-N. The full InChI is InChI=1S/C13H12N4O4.H2O/c1-16-8-10(17(20)21)6-11(16)13(19)15-14-7-9-4-2-3-5-12(9)18;/h2-8,18H,1H3,(H,15,19);1H2/b14-7+;.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate has a molecular weight of 306.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate is sourced from PubChem (CID 139049048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).