3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide

C17H15Cl2N5O4 — CID 46501887

IUPAC3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide
SMILESC/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15Cl2N5O4/c1-9(4-16(25)21-15-7-11(18)2-3-14(15)19)22-23-17(26)10-5-12(20)8-13(6-10)24(27)28/h2-3,5-8H,4,20H2,1H3,(H,21,25)(H,23,26)/b22-9+
InChIKeyRQFAYUNZEQYVRM-LSFURLLWSA-N
MW424.24 g/mol
LogP3.62
Rot. Bonds6

About 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide

3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide (PubChem CID 46501887) has the molecular formula C17H15Cl2N5O4 and a molecular weight of 424.24 g/mol. Its IUPAC name is 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide
PubChem CID46501887
Molecular FormulaC17H15Cl2N5O4
Molecular Weight424.24 g/mol
Exact Mass423.05
IUPAC Name3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide
SMILESC/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15Cl2N5O4/c1-9(4-16(25)21-15-7-11(18)2-3-14(15)19)22-23-17(26)10-5-12(20)8-13(6-10)24(27)28/h2-3,5-8H,4,20H2,1H3,(H,21,25)(H,23,26)/b22-9+
InChIKeyRQFAYUNZEQYVRM-LSFURLLWSA-N
XLogP3.62
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 171979086
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CID 16760917
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3634372
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 17385850
(3Z)-N-(2,5-dichlorophenyl)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 6016537
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
N-(2,5-dichlorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26086204
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide?
The IUPAC name of 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide (CID 46501887) is 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide?
The canonical SMILES for 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide is C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide?
The InChIKey is RQFAYUNZEQYVRM-LSFURLLWSA-N. The full InChI is InChI=1S/C17H15Cl2N5O4/c1-9(4-16(25)21-15-7-11(18)2-3-14(15)19)22-23-17(26)10-5-12(20)8-13(6-10)24(27)28/h2-3,5-8H,4,20H2,1H3,(H,21,25)(H,23,26)/b22-9+.
What are the key properties of 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide?
3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide has a molecular weight of 424.24 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-5-nitrobenzamide is sourced from PubChem (CID 46501887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).