3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C17H13N5O4 — CID 126081987

IUPAC3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N\Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O4/c23-17(24)12-4-1-5-13(10-12)21-9-3-6-14(21)11-19-20-16-15(22(25)26)7-2-8-18-16/h1-11H,(H,18,20)(H,23,24)/b19-11-
InChIKeySKADMLBJGBYMGJ-ODLFYWEKSA-N
MW351.32 g/mol
LogP2.92
Rot. Bonds6

About 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126081987) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126081987
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N\Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O4/c23-17(24)12-4-1-5-13(10-12)21-9-3-6-14(21)11-19-20-16-15(22(25)26)7-2-8-18-16/h1-11H,(H,18,20)(H,23,24)/b19-11-
InChIKeySKADMLBJGBYMGJ-ODLFYWEKSA-N
XLogP2.92
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126072265
N-[(Z)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126110373
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126124527
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126106396
4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 6160264
4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126103601
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 4045024
N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126106016
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126081987) is 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=N\Nc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is SKADMLBJGBYMGJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H13N5O4/c23-17(24)12-4-1-5-13(10-12)21-9-3-6-14(21)11-19-20-16-15(22(25)26)7-2-8-18-16/h1-11H,(H,18,20)(H,23,24)/b19-11-.
What are the key properties of 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 351.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).