3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C19H18Cl2N4O5 — CID 3262145

IUPAC3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N4O5/c1-10(2)17(23-18(27)12-4-5-13(20)14(21)8-12)19(28)24-22-9-11-3-6-16(26)15(7-11)25(29)30/h3-10,17,26H,1-2H3,(H,23,27)(H,24,28)
InChIKeyUBOIMEGLUPTUOJ-UHFFFAOYSA-N
MW453.28 g/mol
LogP3.51
Rot. Bonds7

About 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3262145) has the molecular formula C19H18Cl2N4O5 and a molecular weight of 453.28 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3262145
Molecular FormulaC19H18Cl2N4O5
Molecular Weight453.28 g/mol
Exact Mass452.07
IUPAC Name3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N4O5/c1-10(2)17(23-18(27)12-4-5-13(20)14(21)8-12)19(28)24-22-9-11-3-6-16(26)15(7-11)25(29)30/h3-10,17,26H,1-2H3,(H,23,27)(H,24,28)
InChIKeyUBOIMEGLUPTUOJ-UHFFFAOYSA-N
XLogP3.51
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135679567
3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6281989
3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6292757
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
4-chloro-N-[3-methyl-1-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4305118
3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 4305198
3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 6252608
2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4683808
3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3993564
4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 5104522
2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 136803489

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3262145) is 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is UBOIMEGLUPTUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O5/c1-10(2)17(23-18(27)12-4-5-13(20)14(21)8-12)19(28)24-22-9-11-3-6-16(26)15(7-11)25(29)30/h3-10,17,26H,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 453.28 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3262145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).