4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate

C20H22ClN5O4 — CID 6910208

IUPAC4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H22ClN5O4/c21-16-12-15(20(28)18(13-16)26(29)30)14-22-23-19(27)6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17/h1-5,12-14,28H,6-11H2,(H,23,27)/b22-14+
InChIKeyVRRBOZCOCRJRKX-HYARGMPZSA-N
MW431.88 g/mol
LogP0.57
Rot. Bonds7

About 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate

4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate (PubChem CID 6910208) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
PubChem CID6910208
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H22ClN5O4/c21-16-12-15(20(28)18(13-16)26(29)30)14-22-23-19(27)6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17/h1-5,12-14,28H,6-11H2,(H,23,27)/b22-14+
InChIKeyVRRBOZCOCRJRKX-HYARGMPZSA-N
XLogP0.57
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 50.57
H-Bond Donors ≤ 52
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-[(Z)-naphthalen-1-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955742
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7529901
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
CID 7955734
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
CID 7087978
2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 7357538
N-[(2,4-dichlorophenyl)methylideneamino]-3-morpholin-4-ium-4-ylpropanamide
CID 4744533
4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
CID 7101777
3-(2-hydroxyphenyl)-N-[(Z)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]propanamide
CID 7122998
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate?
The IUPAC name of 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate (CID 6910208) is 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate.
What is the SMILES notation for 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate?
The canonical SMILES for 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate is O=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate?
The InChIKey is VRRBOZCOCRJRKX-HYARGMPZSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c21-16-12-15(20(28)18(13-16)26(29)30)14-22-23-19(27)6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17/h1-5,12-14,28H,6-11H2,(H,23,27)/b22-14+.
What are the key properties of 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate?
4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate has a molecular weight of 431.88 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate is sourced from PubChem (CID 6910208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).