4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C19H16N5O4- — CID 7371471

IUPAC4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c1-12-9-15(10-21-22-18-8-7-17(11-20-18)24(27)28)13(2)23(12)16-5-3-14(4-6-16)19(25)26/h3-11H,1-2H3,(H,20,22)(H,25,26)/p-1/b21-10-
InChIKeyBZUJMHCJEWXJLM-FBHDLOMBSA-M
MW378.37 g/mol
LogP2.21
Rot. Bonds6

About 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 7371471) has the molecular formula C19H16N5O4- and a molecular weight of 378.37 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID7371471
Molecular FormulaC19H16N5O4-
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Name4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c1-12-9-15(10-21-22-18-8-7-17(11-20-18)24(27)28)13(2)23(12)16-5-3-14(4-6-16)19(25)26/h3-11H,1-2H3,(H,20,22)(H,25,26)/p-1/b21-10-
InChIKeyBZUJMHCJEWXJLM-FBHDLOMBSA-M
XLogP2.21
TPSA125.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.21
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

3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
CID 7304531
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
CID 2336152
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 7371471) is 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is BZUJMHCJEWXJLM-FBHDLOMBSA-M. The full InChI is InChI=1S/C19H17N5O4/c1-12-9-15(10-21-22-18-8-7-17(11-20-18)24(27)28)13(2)23(12)16-5-3-14(4-6-16)19(25)26/h3-11H,1-2H3,(H,20,22)(H,25,26)/p-1/b21-10-.
What are the key properties of 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 378.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 7371471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).