N-[(E)-(3-nitrophenyl)methylideneamino]butanamide

C11H13N3O3 — CID 19629163

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]butanamide
SMILESCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O3/c1-2-4-11(15)13-12-8-9-5-3-6-10(7-9)14(16)17/h3,5-8H,2,4H2,1H3,(H,13,15)/b12-8+
InChIKeyPYVCFQJWWVVIFQ-XYOKQWHBSA-N
MW235.24 g/mol
LogP1.85
Rot. Bonds5

About N-[(E)-(3-nitrophenyl)methylideneamino]butanamide

N-[(E)-(3-nitrophenyl)methylideneamino]butanamide (PubChem CID 19629163) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]butanamide
PubChem CID19629163
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]butanamide
SMILESCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O3/c1-2-4-11(15)13-12-8-9-5-3-6-10(7-9)14(16)17/h3,5-8H,2,4H2,1H3,(H,13,15)/b12-8+
InChIKeyPYVCFQJWWVVIFQ-XYOKQWHBSA-N
XLogP1.85
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 3834510
2-(4-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6875923
2-(4-aminophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 110515234
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
2-(1-methylpyrrol-2-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5395300
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]butanamide (CID 19629163) is N-[(E)-(3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]butanamide is CCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is PYVCFQJWWVVIFQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-4-11(15)13-12-8-9-5-3-6-10(7-9)14(16)17/h3,5-8H,2,4H2,1H3,(H,13,15)/b12-8+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 235.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 19629163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).