4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide

C14H12BrF2N3O3 — CID 8983173

IUPAC4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(Br)c[nH]2)c1OC(F)F
InChIInChI=1S/C14H12BrF2N3O3/c1-22-11-4-2-3-8(12(11)23-14(16)17)6-19-20-13(21)10-5-9(15)7-18-10/h2-7,14,18H,1H3,(H,20,21)/b19-6-
InChIKeyYAASSBKKLLSPTP-SWNXQHNESA-N
MW388.17 g/mol
LogP3.15
Rot. Bonds6

About 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8983173) has the molecular formula C14H12BrF2N3O3 and a molecular weight of 388.17 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8983173
Molecular FormulaC14H12BrF2N3O3
Molecular Weight388.17 g/mol
Exact Mass387.00
IUPAC Name4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(Br)c[nH]2)c1OC(F)F
InChIInChI=1S/C14H12BrF2N3O3/c1-22-11-4-2-3-8(12(11)23-14(16)17)6-19-20-13(21)10-5-9(15)7-18-10/h2-7,14,18H,1H3,(H,20,21)/b19-6-
InChIKeyYAASSBKKLLSPTP-SWNXQHNESA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 8983173) is 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide is COc1cccc(/C=N\NC(=O)c2cc(Br)c[nH]2)c1OC(F)F.
What is the InChIKey of 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is YAASSBKKLLSPTP-SWNXQHNESA-N. The full InChI is InChI=1S/C14H12BrF2N3O3/c1-22-11-4-2-3-8(12(11)23-14(16)17)6-19-20-13(21)10-5-9(15)7-18-10/h2-7,14,18H,1H3,(H,20,21)/b19-6-.
What are the key properties of 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 388.17 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).