N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide

C17H17N5O3 — CID 4836900

IUPACN-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C17H17N5O3/c23-17(14-4-3-7-18-12-14)20-19-11-13-5-6-15(16(10-13)22(24)25)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,23)
InChIKeyTWVCSGAIWZQENO-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.35
Rot. Bonds5

About N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide

N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 4836900) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID4836900
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C17H17N5O3/c23-17(14-4-3-7-18-12-14)20-19-11-13-5-6-15(16(10-13)22(24)25)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,23)
InChIKeyTWVCSGAIWZQENO-UHFFFAOYSA-N
XLogP2.35
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.35
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-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
CID 28689186
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
N-[(E)-2,3-dihydro-1H-inden-5-ylmethylideneamino]pyridine-3-carboxamide
CID 44725537
N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 126107154
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6219660
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
N-[(Z)-naphthalen-2-ylmethylideneamino]pyridine-3-carboxamide
CID 5399469
N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-4-carboxamide
CID 126068365
4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 5104522

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide (CID 4836900) is N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide is O=C(NN=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is TWVCSGAIWZQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-17(14-4-3-7-18-12-14)20-19-11-13-5-6-15(16(10-13)22(24)25)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,23).
What are the key properties of N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide?
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 4836900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).