3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide

C17H14ClN5O6 — CID 46501899

IUPAC3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H14ClN5O6/c1-10(7-16(24)19-12-3-2-4-13(9-12)22(26)27)20-21-17(25)11-5-6-15(23(28)29)14(18)8-11/h2-6,8-9H,7H2,1H3,(H,19,24)(H,21,25)/b20-10+
InChIKeyRMZVJWWWZUKHBX-KEBDBYFISA-N
MW419.78 g/mol
LogP3.29
Rot. Bonds7

About 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide

3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 46501899) has the molecular formula C17H14ClN5O6 and a molecular weight of 419.78 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID46501899
Molecular FormulaC17H14ClN5O6
Molecular Weight419.78 g/mol
Exact Mass419.06
IUPAC Name3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H14ClN5O6/c1-10(7-16(24)19-12-3-2-4-13(9-12)22(26)27)20-21-17(25)11-5-6-15(23(28)29)14(18)8-11/h2-6,8-9H,7H2,1H3,(H,19,24)(H,21,25)/b20-10+
InChIKeyRMZVJWWWZUKHBX-KEBDBYFISA-N
XLogP3.29
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
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
(3Z)-3-[(2-methoxyacetyl)hydrazinylidene]-N-(3-nitrophenyl)butanamide
CID 6167457
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4692567
N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide
CID 20562801

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 46501899) is 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is RMZVJWWWZUKHBX-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14ClN5O6/c1-10(7-16(24)19-12-3-2-4-13(9-12)22(26)27)20-21-17(25)11-5-6-15(23(28)29)14(18)8-11/h2-6,8-9H,7H2,1H3,(H,19,24)(H,21,25)/b20-10+.
What are the key properties of 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 419.78 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 46501899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).