4-nitro-N-(pentan-2-ylideneamino)benzamide

C12H15N3O3 — CID 5106021

IUPAC4-nitro-N-(pentan-2-ylideneamino)benzamide
SMILESCCCC(C)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c1-3-4-9(2)13-14-12(16)10-5-7-11(8-6-10)15(17)18/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyRDDFXAZDYHMWQL-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.50
Rot. Bonds5

About 4-nitro-N-(pentan-2-ylideneamino)benzamide

4-nitro-N-(pentan-2-ylideneamino)benzamide (PubChem CID 5106021) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-nitro-N-(pentan-2-ylideneamino)benzamide.

Molecular Properties

Compound Name4-nitro-N-(pentan-2-ylideneamino)benzamide
PubChem CID5106021
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-nitro-N-(pentan-2-ylideneamino)benzamide
SMILESCCCC(C)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c1-3-4-9(2)13-14-12(16)10-5-7-11(8-6-10)15(17)18/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyRDDFXAZDYHMWQL-UHFFFAOYSA-N
XLogP2.50
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.50
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'}

Analyze 4-nitro-N-(pentan-2-ylideneamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-fluoro-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 6026016
4-amino-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9070750
N-[(Z)-pentan-2-ylideneamino]pyridine-4-carboxamide
CID 6114549
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 3458795
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pentan-2-ylideneamino)benzamide?
The IUPAC name of 4-nitro-N-(pentan-2-ylideneamino)benzamide (CID 5106021) is 4-nitro-N-(pentan-2-ylideneamino)benzamide.
What is the SMILES notation for 4-nitro-N-(pentan-2-ylideneamino)benzamide?
The canonical SMILES for 4-nitro-N-(pentan-2-ylideneamino)benzamide is CCCC(C)=NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(pentan-2-ylideneamino)benzamide?
The InChIKey is RDDFXAZDYHMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-4-9(2)13-14-12(16)10-5-7-11(8-6-10)15(17)18/h5-8H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 4-nitro-N-(pentan-2-ylideneamino)benzamide?
4-nitro-N-(pentan-2-ylideneamino)benzamide has a molecular weight of 249.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pentan-2-ylideneamino)benzamide is sourced from PubChem (CID 5106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).