3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate

C20H18N5O4- — CID 7304531

IUPAC3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
SMILESCc1c(C(=O)[O-])cccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C20H19N5O4/c1-12-9-15(10-22-23-19-8-7-16(11-21-19)25(28)29)14(3)24(12)18-6-4-5-17(13(18)2)20(26)27/h4-11H,1-3H3,(H,21,23)(H,26,27)/p-1/b22-10-
InChIKeySMYYOGPOSZLIIW-YVNNLAQVSA-M
MW392.40 g/mol
LogP2.52
Rot. Bonds6

About 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate

3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate (PubChem CID 7304531) has the molecular formula C20H18N5O4- and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
PubChem CID7304531
Molecular FormulaC20H18N5O4-
Molecular Weight392.40 g/mol
Exact Mass392.14
IUPAC Name3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
SMILESCc1c(C(=O)[O-])cccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C20H19N5O4/c1-12-9-15(10-22-23-19-8-7-16(11-21-19)25(28)29)14(3)24(12)18-6-4-5-17(13(18)2)20(26)27/h4-11H,1-3H3,(H,21,23)(H,26,27)/p-1/b22-10-
InChIKeySMYYOGPOSZLIIW-YVNNLAQVSA-M
XLogP2.52
TPSA125.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7371471
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
CID 2336152
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3285582
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126110569
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate (CID 7304531) is 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate is Cc1c(C(=O)[O-])cccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C.
What is the InChIKey of 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
The InChIKey is SMYYOGPOSZLIIW-YVNNLAQVSA-M. The full InChI is InChI=1S/C20H19N5O4/c1-12-9-15(10-22-23-19-8-7-16(11-21-19)25(28)29)14(3)24(12)18-6-4-5-17(13(18)2)20(26)27/h4-11H,1-3H3,(H,21,23)(H,26,27)/p-1/b22-10-.
What are the key properties of 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate has a molecular weight of 392.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 7304531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).