4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid

C13H13N3O2 — CID 5202199

IUPAC4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESCn1cccc1C=NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13N3O2/c1-16-8-2-3-12(16)9-14-15-11-6-4-10(5-7-11)13(17)18/h2-9,15H,1H3,(H,17,18)
InChIKeyQAJJVRDUJKTTFA-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.17
Rot. Bonds4

About 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid

4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 5202199) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID5202199
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESCn1cccc1C=NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13N3O2/c1-16-8-2-3-12(16)9-14-15-11-6-4-10(5-7-11)13(17)18/h2-9,15H,1H3,(H,17,18)
InChIKeyQAJJVRDUJKTTFA-UHFFFAOYSA-N
XLogP2.17
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
CID 23220001
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]formamide
CID 119082829
4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
CID 47005709
4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 5042839
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]propanamide
CID 45123007
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate
CID 123762315
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
N-[(1-methylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 760108
5-methyl-N-[(1-methylpyrrol-2-yl)methylideneamino]thiophene-3-carboxamide
CID 4062300

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid (CID 5202199) is 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is Cn1cccc1C=NNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is QAJJVRDUJKTTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-16-8-2-3-12(16)9-14-15-11-6-4-10(5-7-11)13(17)18/h2-9,15H,1H3,(H,17,18).
What are the key properties of 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 5202199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).