N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide

C19H18ClN5O5 — CID 98155811

IUPACN-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H18ClN5O5/c1-11-7-8-13(10-14(11)20)21-18(27)19(28)24-23-12(2)9-17(26)22-15-5-3-4-6-16(15)25(29)30/h3-8,10H,9H2,1-2H3,(H,21,27)(H,22,26)(H,24,28)/b23-12-
InChIKeyNEGBOWBTXWEVOA-FMCGGJTJSA-N
MW431.84 g/mol
LogP3.02
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide

N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide (PubChem CID 98155811) has the molecular formula C19H18ClN5O5 and a molecular weight of 431.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
PubChem CID98155811
Molecular FormulaC19H18ClN5O5
Molecular Weight431.84 g/mol
Exact Mass431.10
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H18ClN5O5/c1-11-7-8-13(10-14(11)20)21-18(27)19(28)24-23-12(2)9-17(26)22-15-5-3-4-6-16(15)25(29)30/h3-8,10H,9H2,1-2H3,(H,21,27)(H,22,26)(H,24,28)/b23-12-
InChIKeyNEGBOWBTXWEVOA-FMCGGJTJSA-N
XLogP3.02
TPSA142.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

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(3Z)-N-(3-chloro-4-methylphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
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(3E)-N-(3-chloro-4-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
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N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide (CID 98155811) is N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide is C/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The InChIKey is NEGBOWBTXWEVOA-FMCGGJTJSA-N. The full InChI is InChI=1S/C19H18ClN5O5/c1-11-7-8-13(10-14(11)20)21-18(27)19(28)24-23-12(2)9-17(26)22-15-5-3-4-6-16(15)25(29)30/h3-8,10H,9H2,1-2H3,(H,21,27)(H,22,26)(H,24,28)/b23-12-.
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide has a molecular weight of 431.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide is sourced from PubChem (CID 98155811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).