3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C21H17ClN4O4 — CID 98155821

IUPAC3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc2ccccc2c1)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H17ClN4O4/c1-13(24-25-21(28)16-7-9-19(26(29)30)18(22)12-16)10-20(27)23-17-8-6-14-4-2-3-5-15(14)11-17/h2-9,11-12H,10H2,1H3,(H,23,27)(H,25,28)/b24-13-
InChIKeyMBQGHHQPZFWTEO-CFRMEGHHSA-N
MW424.84 g/mol
LogP4.54
Rot. Bonds6

About 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 98155821) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID98155821
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc2ccccc2c1)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H17ClN4O4/c1-13(24-25-21(28)16-7-9-19(26(29)30)18(22)12-16)10-20(27)23-17-8-6-14-4-2-3-5-15(14)11-17/h2-9,11-12H,10H2,1H3,(H,23,27)(H,25,28)/b24-13-
InChIKeyMBQGHHQPZFWTEO-CFRMEGHHSA-N
XLogP4.54
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.54
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-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
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
N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6246412
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
CID 4000024
3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide
CID 4154604
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 98155821) is 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is C/C(CC(=O)Nc1ccc2ccccc2c1)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is MBQGHHQPZFWTEO-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-13(24-25-21(28)16-7-9-19(26(29)30)18(22)12-16)10-20(27)23-17-8-6-14-4-2-3-5-15(14)11-17/h2-9,11-12H,10H2,1H3,(H,23,27)(H,25,28)/b24-13-.
What are the key properties of 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 424.84 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 98155821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).