N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide

C11H12ClN3O3 — CID 923552

IUPACN-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
SMILESCCC(C)=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O3/c1-3-7(2)13-14-11(16)8-4-5-9(12)10(6-8)15(17)18/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyFJUMXGNNPSJRLY-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.76
Rot. Bonds4

About N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide

N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide (PubChem CID 923552) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
PubChem CID923552
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC NameN-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
SMILESCCC(C)=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O3/c1-3-7(2)13-14-11(16)8-4-5-9(12)10(6-8)15(17)18/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyFJUMXGNNPSJRLY-UHFFFAOYSA-N
XLogP2.76
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.76
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 N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide 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-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
4-chloro-3-nitrobenzohydrazide
CID 3704353
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6246412
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-(cyclohexylideneamino)-3-nitrobenzamide
CID 923562
N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
CID 4097722
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002

Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide (CID 923552) is N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide is CCC(C)=NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide?
The InChIKey is FJUMXGNNPSJRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-3-7(2)13-14-11(16)8-4-5-9(12)10(6-8)15(17)18/h4-6H,3H2,1-2H3,(H,14,16).
What are the key properties of N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide?
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide has a molecular weight of 269.69 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 923552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).