3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide

C18H17ClN4O5 — CID 4154604

IUPAC3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide
SMILESC=C(CC(=O)Nc1cccc(OC)c1)NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H17ClN4O5/c1-11(8-17(24)20-13-4-3-5-14(10-13)28-2)21-22-18(25)12-6-7-16(23(26)27)15(19)9-12/h3-7,9-10,21H,1,8H2,2H3,(H,20,24)(H,22,25)
InChIKeyOJDKHXPCKLICGU-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.03
Rot. Bonds8

About 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide

3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide (PubChem CID 4154604) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide
PubChem CID4154604
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Name3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide
SMILESC=C(CC(=O)Nc1cccc(OC)c1)NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H17ClN4O5/c1-11(8-17(24)20-13-4-3-5-14(10-13)28-2)21-22-18(25)12-6-7-16(23(26)27)15(19)9-12/h3-7,9-10,21H,1,8H2,2H3,(H,20,24)(H,22,25)
InChIKeyOJDKHXPCKLICGU-UHFFFAOYSA-N
XLogP3.03
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7769709
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
2-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55343241
(4-methoxyphenyl)methyl N-[[4-(3-methoxyanilino)-4-oxobut-1-en-2-yl]amino]carbamate
CID 5178255
N'-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)propanediamide
CID 108955596
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
3-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 82776170

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide?
The IUPAC name of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide (CID 4154604) is 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide.
What is the SMILES notation for 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide?
The canonical SMILES for 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide is C=C(CC(=O)Nc1cccc(OC)c1)NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide?
The InChIKey is OJDKHXPCKLICGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5/c1-11(8-17(24)20-13-4-3-5-14(10-13)28-2)21-22-18(25)12-6-7-16(23(26)27)15(19)9-12/h3-7,9-10,21H,1,8H2,2H3,(H,20,24)(H,22,25).
What are the key properties of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide?
3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide has a molecular weight of 404.81 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(3-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 4154604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).