2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate

C19H19ClN3O5- — CID 7357538

IUPAC2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C19H20ClN3O5/c1-3-12(2)13-4-6-16(7-5-13)28-11-18(24)22-21-10-14-8-15(20)9-17(19(14)25)23(26)27/h4-10,12,25H,3,11H2,1-2H3,(H,22,24)/p-1/b21-10-/t12-/m1/s1
InChIKeyHJTSVONFCVJMKD-RRSAXVHRSA-M
MW404.83 g/mol
LogP3.36
Rot. Bonds8

About 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate

2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate (PubChem CID 7357538) has the molecular formula C19H19ClN3O5- and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
PubChem CID7357538
Molecular FormulaC19H19ClN3O5-
Molecular Weight404.83 g/mol
Exact Mass404.10
IUPAC Name2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C19H20ClN3O5/c1-3-12(2)13-4-6-16(7-5-13)28-11-18(24)22-21-10-14-8-15(20)9-17(19(14)25)23(26)27/h4-10,12,25H,3,11H2,1-2H3,(H,22,24)/p-1/b21-10-/t12-/m1/s1
InChIKeyHJTSVONFCVJMKD-RRSAXVHRSA-M
XLogP3.36
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136695790
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 7368753
2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The IUPAC name of 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate (CID 7357538) is 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is CC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1.
What is the InChIKey of 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The InChIKey is HJTSVONFCVJMKD-RRSAXVHRSA-M. The full InChI is InChI=1S/C19H20ClN3O5/c1-3-12(2)13-4-6-16(7-5-13)28-11-18(24)22-21-10-14-8-15(20)9-17(19(14)25)23(26)27/h4-10,12,25H,3,11H2,1-2H3,(H,22,24)/p-1/b21-10-/t12-/m1/s1.
What are the key properties of 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate has a molecular weight of 404.83 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is sourced from PubChem (CID 7357538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).