N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide

C19H17Cl2N5O5 — CID 17385850

IUPACN-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H17Cl2N5O5/c1-10(8-17(27)22-16-9-12(26(30)31)6-7-14(16)21)24-25-19(29)18(28)23-15-5-3-4-13(20)11(15)2/h3-7,9H,8H2,1-2H3,(H,22,27)(H,23,28)(H,25,29)/b24-10+
InChIKeyIAFLODDNRDMHCV-YSURURNPSA-N
MW466.28 g/mol
LogP3.67
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide

N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide (PubChem CID 17385850) has the molecular formula C19H17Cl2N5O5 and a molecular weight of 466.28 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
PubChem CID17385850
Molecular FormulaC19H17Cl2N5O5
Molecular Weight466.28 g/mol
Exact Mass465.06
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H17Cl2N5O5/c1-10(8-17(27)22-16-9-12(26(30)31)6-7-14(16)21)24-25-19(29)18(28)23-15-5-3-4-13(20)11(15)2/h3-7,9H,8H2,1-2H3,(H,22,27)(H,23,28)(H,25,29)/b24-10+
InChIKeyIAFLODDNRDMHCV-YSURURNPSA-N
XLogP3.67
TPSA142.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 53.67
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

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
N-(3-chloro-2-methylphenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6030367
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
CID 46501220
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
CID 98155827
(3Z)-N-(3-chloro-2-methylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 7224772
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
N-(3-chloro-2-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 772340
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N'-(2-chloro-5-nitrophenyl)-N-(6-methyl-2-pyridinyl)oxamide
CID 108513496
N-(3-chloro-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865374
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide (CID 17385850) is N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide is C/C(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
The InChIKey is IAFLODDNRDMHCV-YSURURNPSA-N. The full InChI is InChI=1S/C19H17Cl2N5O5/c1-10(8-17(27)22-16-9-12(26(30)31)6-7-14(16)21)24-25-19(29)18(28)23-15-5-3-4-13(20)11(15)2/h3-7,9H,8H2,1-2H3,(H,22,27)(H,23,28)(H,25,29)/b24-10+.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide?
N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide has a molecular weight of 466.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide is sourced from PubChem (CID 17385850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).