3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid

C15H13Cl2FN2O5 — CID 150786345

IUPAC3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid
SMILESCC/C(=N\C1CC1)C(C(=O)O)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H13Cl2FN2O5/c1-2-9(19-6-3-4-6)10(15(22)23)14(21)7-5-8(18)12(17)13(11(7)16)20(24)25/h5-6,21H,2-4H2,1H3,(H,22,23)/b14-10?,19-9+
InChIKeyXANDXWUIRGNKTC-IFOLDJBQSA-N
MW391.18 g/mol
LogP4.41
Rot. Bonds6

About 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid

3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid (PubChem CID 150786345) has the molecular formula C15H13Cl2FN2O5 and a molecular weight of 391.18 g/mol. Its IUPAC name is 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid.

Molecular Properties

Compound Name3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid
PubChem CID150786345
Molecular FormulaC15H13Cl2FN2O5
Molecular Weight391.18 g/mol
Exact Mass390.02
IUPAC Name3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid
SMILESCC/C(=N\C1CC1)C(C(=O)O)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H13Cl2FN2O5/c1-2-9(19-6-3-4-6)10(15(22)23)14(21)7-5-8(18)12(17)13(11(7)16)20(24)25/h5-6,21H,2-4H2,1H3,(H,22,23)/b14-10?,19-9+
InChIKeyXANDXWUIRGNKTC-IFOLDJBQSA-N
XLogP4.41
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid?
The IUPAC name of 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid (CID 150786345) is 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid.
What is the SMILES notation for 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid?
The canonical SMILES for 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid is CC/C(=N\C1CC1)C(C(=O)O)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid?
The InChIKey is XANDXWUIRGNKTC-IFOLDJBQSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O5/c1-2-9(19-6-3-4-6)10(15(22)23)14(21)7-5-8(18)12(17)13(11(7)16)20(24)25/h5-6,21H,2-4H2,1H3,(H,22,23)/b14-10?,19-9+.
What are the key properties of 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid?
3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid has a molecular weight of 391.18 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylimino-2-[(2,4-dichloro-5-fluoro-3-nitrophenyl)-hydroxymethylidene]pentanoic acid is sourced from PubChem (CID 150786345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).