3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C17H13Cl3N4O4 — CID 16760917

IUPAC3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H13Cl3N4O4/c1-9(6-16(25)21-14-4-3-11(18)8-12(14)19)22-23-17(26)10-2-5-15(24(27)28)13(20)7-10/h2-5,7-8H,6H2,1H3,(H,21,25)(H,23,26)/b22-9+
InChIKeyMHWXZTCLMWRDAT-LSFURLLWSA-N
MW443.67 g/mol
LogP4.69
Rot. Bonds6

About 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 16760917) has the molecular formula C17H13Cl3N4O4 and a molecular weight of 443.67 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID16760917
Molecular FormulaC17H13Cl3N4O4
Molecular Weight443.67 g/mol
Exact Mass442.00
IUPAC Name3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H13Cl3N4O4/c1-9(6-16(25)21-14-4-3-11(18)8-12(14)19)22-23-17(26)10-2-5-15(24(27)28)13(20)7-10/h2-5,7-8H,6H2,1H3,(H,21,25)(H,23,26)/b22-9+
InChIKeyMHWXZTCLMWRDAT-LSFURLLWSA-N
XLogP4.69
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide
CID 46501887
3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 51064209
N-(2,4-dichlorophenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 4306976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 16760917) is 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is MHWXZTCLMWRDAT-LSFURLLWSA-N. The full InChI is InChI=1S/C17H13Cl3N4O4/c1-9(6-16(25)21-14-4-3-11(18)8-12(14)19)22-23-17(26)10-2-5-15(24(27)28)13(20)7-10/h2-5,7-8H,6H2,1H3,(H,21,25)(H,23,26)/b22-9+.
What are the key properties of 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 443.67 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 16760917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).