4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid

C16H13IN2O3 — CID 164616478

IUPAC4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1cccc(I)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13IN2O3/c1-10(11-5-7-12(8-6-11)16(21)22)18-19-15(20)13-3-2-4-14(17)9-13/h2-9H,1H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyCKXAZDGICZEZJN-VCHYOVAHSA-N
MW408.20 g/mol
LogP3.14
Rot. Bonds4

About 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid

4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid (PubChem CID 164616478) has the molecular formula C16H13IN2O3 and a molecular weight of 408.20 g/mol. Its IUPAC name is 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
PubChem CID164616478
Molecular FormulaC16H13IN2O3
Molecular Weight408.20 g/mol
Exact Mass408.00
IUPAC Name4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1cccc(I)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13IN2O3/c1-10(11-5-7-12(8-6-11)16(21)22)18-19-15(20)13-3-2-4-14(17)9-13/h2-9H,1H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyCKXAZDGICZEZJN-VCHYOVAHSA-N
XLogP3.14
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid (CID 164616478) is 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid is C/C(=N\NC(=O)c1cccc(I)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is CKXAZDGICZEZJN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13IN2O3/c1-10(11-5-7-12(8-6-11)16(21)22)18-19-15(20)13-3-2-4-14(17)9-13/h2-9H,1H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid?
4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 408.20 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 164616478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).