2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid

C18H16ClNO3 — CID 57391877

IUPAC2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid
SMILESCON=C(c1ccc(Cl)cc1)C1(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H16ClNO3/c1-23-20-16(12-6-8-13(19)9-7-12)18(10-11-18)15-5-3-2-4-14(15)17(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyHTXQNLKDOSWQKU-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.12
Rot. Bonds5

About 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid

2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid (PubChem CID 57391877) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid
PubChem CID57391877
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid
SMILESCON=C(c1ccc(Cl)cc1)C1(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H16ClNO3/c1-23-20-16(12-6-8-13(19)9-7-12)18(10-11-18)15-5-3-2-4-14(15)17(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyHTXQNLKDOSWQKU-UHFFFAOYSA-N
XLogP4.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid?
The IUPAC name of 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid (CID 57391877) is 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid?
The canonical SMILES for 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid is CON=C(c1ccc(Cl)cc1)C1(c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid?
The InChIKey is HTXQNLKDOSWQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-23-20-16(12-6-8-13(19)9-7-12)18(10-11-18)15-5-3-2-4-14(15)17(21)22/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid?
2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid has a molecular weight of 329.78 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 57391877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).