prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate

C14H10BrNO5 — CID 91674178

IUPACprop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate
SMILESC=CCOC(=O)c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C14H10BrNO5/c1-2-7-20-14(17)13-6-5-12(21-13)10-4-3-9(15)8-11(10)16(18)19/h2-6,8H,1,7H2
InChIKeyZJSDULJTNPNMSM-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.96
Rot. Bonds5

About prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate

prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate (PubChem CID 91674178) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate
PubChem CID91674178
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Nameprop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate
SMILESC=CCOC(=O)c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C14H10BrNO5/c1-2-7-20-14(17)13-6-5-12(21-13)10-4-3-9(15)8-11(10)16(18)19/h2-6,8H,1,7H2
InChIKeyZJSDULJTNPNMSM-UHFFFAOYSA-N
XLogP3.96
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-(4-bromo-2-nitrophenyl)furan-2-carbohydrazide
CID 95911264
prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675716
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
CID 91679491
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126370444
N-(4-bromo-2-fluorophenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840683
methyl 5-(2,4-dibromophenyl)furan-2-carboxylate
CID 95910400
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
CID 101497321
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
CID 43791230

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate (CID 91674178) is prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate is C=CCOC(=O)c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate?
The InChIKey is ZJSDULJTNPNMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-2-7-20-14(17)13-6-5-12(21-13)10-4-3-9(15)8-11(10)16(18)19/h2-6,8H,1,7H2.
What are the key properties of prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate?
prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate has a molecular weight of 352.14 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 91674178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).