4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate

C14H13ClN3O2- — CID 135846230

IUPAC4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate
SMILESCc1cc(/C=N/Nc2cc(C(=O)[O-])ccc2Cl)c(C)[nH]1
InChIInChI=1S/C14H14ClN3O2/c1-8-5-11(9(2)17-8)7-16-18-13-6-10(14(19)20)3-4-12(13)15/h3-7,17-18H,1-2H3,(H,19,20)/p-1/b16-7+
InChIKeyQVSSDSNQGJLXNQ-FRKPEAEDSA-M
MW290.73 g/mol
LogP2.09
Rot. Bonds4

About 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate

4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate (PubChem CID 135846230) has the molecular formula C14H13ClN3O2- and a molecular weight of 290.73 g/mol. Its IUPAC name is 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate
PubChem CID135846230
Molecular FormulaC14H13ClN3O2-
Molecular Weight290.73 g/mol
Exact Mass290.07
IUPAC Name4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate
SMILESCc1cc(/C=N/Nc2cc(C(=O)[O-])ccc2Cl)c(C)[nH]1
InChIInChI=1S/C14H14ClN3O2/c1-8-5-11(9(2)17-8)7-16-18-13-6-10(14(19)20)3-4-12(13)15/h3-7,17-18H,1-2H3,(H,19,20)/p-1/b16-7+
InChIKeyQVSSDSNQGJLXNQ-FRKPEAEDSA-M
XLogP2.09
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
CID 135846234
4-chloro-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 8973525
4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
CID 8974239
3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
CID 8973555
4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
CID 8974334
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8973463
4-chloro-3-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 8973534
4-[(4-chlorophenoxy)methyl]-N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]benzamide
CID 135729204
4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate
CID 8973742
4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate
CID 8973679
4-acetamido-3-chlorobenzoate
CID 6920708
4-chloro-3-[(2Z)-2-[1-(2,5-difluorophenyl)ethylidene]hydrazinyl]benzoate
CID 8974207

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate (CID 135846230) is 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate is Cc1cc(/C=N/Nc2cc(C(=O)[O-])ccc2Cl)c(C)[nH]1.
What is the InChIKey of 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate?
The InChIKey is QVSSDSNQGJLXNQ-FRKPEAEDSA-M. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-5-11(9(2)17-8)7-16-18-13-6-10(14(19)20)3-4-12(13)15/h3-7,17-18H,1-2H3,(H,19,20)/p-1/b16-7+.
What are the key properties of 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate?
4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate has a molecular weight of 290.73 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 135846230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).