ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate

C11H10BrF2N3O5 — CID 153296468

IUPACethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate
SMILESCCOC(=O)C(=CNc1ncc(Br)cc1OC(F)F)[N+](=O)[O-]
InChIInChI=1S/C11H10BrF2N3O5/c1-2-21-10(18)7(17(19)20)5-16-9-8(22-11(13)14)3-6(12)4-15-9/h3-5,11H,2H2,1H3,(H,15,16)
InChIKeyNUPUFOYYZOPBDR-UHFFFAOYSA-N
MW382.12 g/mol
LogP2.54
Rot. Bonds7

About ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate

ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate (PubChem CID 153296468) has the molecular formula C11H10BrF2N3O5 and a molecular weight of 382.12 g/mol. Its IUPAC name is ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate
PubChem CID153296468
Molecular FormulaC11H10BrF2N3O5
Molecular Weight382.12 g/mol
Exact Mass380.98
IUPAC Nameethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate
SMILESCCOC(=O)C(=CNc1ncc(Br)cc1OC(F)F)[N+](=O)[O-]
InChIInChI=1S/C11H10BrF2N3O5/c1-2-21-10(18)7(17(19)20)5-16-9-8(22-11(13)14)3-6(12)4-15-9/h3-5,11H,2H2,1H3,(H,15,16)
InChIKeyNUPUFOYYZOPBDR-UHFFFAOYSA-N
XLogP2.54
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
CID 146279109
ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
CID 3811461
4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline
CID 153296398
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
ethyl 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoacetate
CID 83170551
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
4-(difluoromethoxy)-6-methylpyridine-3-carboxamide
CID 174869415
N-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265780
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate?
The IUPAC name of ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate (CID 153296468) is ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate?
The canonical SMILES for ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate is CCOC(=O)C(=CNc1ncc(Br)cc1OC(F)F)[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate?
The InChIKey is NUPUFOYYZOPBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O5/c1-2-21-10(18)7(17(19)20)5-16-9-8(22-11(13)14)3-6(12)4-15-9/h3-5,11H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate?
ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate has a molecular weight of 382.12 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-bromo-3-(difluoromethoxy)-2-pyridinyl]amino]-2-nitroprop-2-enoate is sourced from PubChem (CID 153296468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).