2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate

C21H23N4O5- — CID 7105489

IUPAC2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
SMILESCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-3-20(26)24-10-8-23(9-11-24)17-6-4-16(5-7-17)22-14-15-12-18(25(28)29)13-19(30-2)21(15)27/h4-7,12-14,27H,3,8-11H2,1-2H3/p-1/b22-14+
InChIKeyGTPZXCFXACFNPQ-HYARGMPZSA-M
MW411.44 g/mol
LogP2.49
Rot. Bonds6

About 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate

2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate (PubChem CID 7105489) has the molecular formula C21H23N4O5- and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
PubChem CID7105489
Molecular FormulaC21H23N4O5-
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
SMILESCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-3-20(26)24-10-8-23(9-11-24)17-6-4-16(5-7-17)22-14-15-12-18(25(28)29)13-19(30-2)21(15)27/h4-7,12-14,27H,3,8-11H2,1-2H3/p-1/b22-14+
InChIKeyGTPZXCFXACFNPQ-HYARGMPZSA-M
XLogP2.49
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
CID 3472801
1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
CID 3695765
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 126259029
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 6961191
(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 7601941
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate?
The IUPAC name of 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate (CID 7105489) is 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate.
What is the SMILES notation for 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate?
The canonical SMILES for 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate is CCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])cc2)CC1.
What is the InChIKey of 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate?
The InChIKey is GTPZXCFXACFNPQ-HYARGMPZSA-M. The full InChI is InChI=1S/C21H24N4O5/c1-3-20(26)24-10-8-23(9-11-24)17-6-4-16(5-7-17)22-14-15-12-18(25(28)29)13-19(30-2)21(15)27/h4-7,12-14,27H,3,8-11H2,1-2H3/p-1/b22-14+.
What are the key properties of 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate?
2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate has a molecular weight of 411.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate is sourced from PubChem (CID 7105489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).