4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide

C14H13N3O3 — CID 135850657

IUPAC4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide
SMILESCO/N=C/NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1
InChIInChI=1S/C14H13N3O3/c1-20-17-9-16-14(19)12-7-11(8-15-12)13(18)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,16,17,19)
InChIKeyFTAQKPUGYQVEQC-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.57
Rot. Bonds5

About 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide

4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide (PubChem CID 135850657) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide
PubChem CID135850657
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide
SMILESCO/N=C/NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1
InChIInChI=1S/C14H13N3O3/c1-20-17-9-16-14(19)12-7-11(8-15-12)13(18)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,16,17,19)
InChIKeyFTAQKPUGYQVEQC-UHFFFAOYSA-N
XLogP1.57
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide
CID 40574070
N-benzyl-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3754901
2-(3-benzoylphenyl)-2-(4-fluorophenyl)-N-(methoxyiminomethyl)acetamide
CID 135418760
5-benzoyl-1H-pyrrole-3-carboxylic acid
CID 12897055
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
CID 143434241
methyl 4-(2-fluorobenzoyl)-1H-pyrrole-2-carboxylate
CID 118959001
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide (CID 135850657) is 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide is CO/N=C/NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1.
What is the InChIKey of 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FTAQKPUGYQVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-17-9-16-14(19)12-7-11(8-15-12)13(18)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,16,17,19).
What are the key properties of 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide?
4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(E)-methoxyiminomethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135850657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).