2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C18H17FN4O3 — CID 19076735

IUPAC2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(C3CC3C(=O)O)cc2F)c1
InChIInChI=1S/C18H17FN4O3/c19-15-7-10(13-8-14(13)18(25)26)4-5-16(15)23-17(24)11-2-1-3-12(6-11)21-9-22-20/h1-7,9,13-14H,8,20H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDSRXTLKIUUBINT-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.39
Rot. Bonds6

About 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 19076735) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID19076735
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2ccc(C3CC3C(=O)O)cc2F)c1
InChIInChI=1S/C18H17FN4O3/c19-15-7-10(13-8-14(13)18(25)26)4-5-16(15)23-17(24)11-2-1-3-12(6-11)21-9-22-20/h1-7,9,13-14H,8,20H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDSRXTLKIUUBINT-UHFFFAOYSA-N
XLogP2.39
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 19076735) is 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is NN/C=N/c1cccc(C(=O)Nc2ccc(C3CC3C(=O)O)cc2F)c1.
What is the InChIKey of 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DSRXTLKIUUBINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-15-7-10(13-8-14(13)18(25)26)4-5-16(15)23-17(24)11-2-1-3-12(6-11)21-9-22-20/h1-7,9,13-14H,8,20H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 356.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19076735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).