[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate

C13H9BrN2O5 — CID 91674114

IUPAC[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H9BrN2O5/c1-8(17)21-15-7-10-3-5-13(20-10)11-4-2-9(14)6-12(11)16(18)19/h2-7H,1H3/b15-7+
InChIKeyFWOFANIWGXLCMN-VIZOYTHASA-N
MW353.13 g/mol
LogP3.51
Rot. Bonds4

About [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate

[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate (PubChem CID 91674114) has the molecular formula C13H9BrN2O5 and a molecular weight of 353.13 g/mol. Its IUPAC name is [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
PubChem CID91674114
Molecular FormulaC13H9BrN2O5
Molecular Weight353.13 g/mol
Exact Mass351.97
IUPAC Name[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H9BrN2O5/c1-8(17)21-15-7-10-3-5-13(20-10)11-4-2-9(14)6-12(11)16(18)19/h2-7H,1H3/b15-7+
InChIKeyFWOFANIWGXLCMN-VIZOYTHASA-N
XLogP3.51
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[5-(2,4-dibromophenyl)furan-2-yl]methylideneamino] acetate
CID 91674121
[(E)-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674112
[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate
CID 91674098
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
[(Z)-[5-(2-ethoxy-4-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032883
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675716
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6055073
(2R)-N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126153717
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate?
The IUPAC name of [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate (CID 91674114) is [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate?
The canonical SMILES for [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate?
The InChIKey is FWOFANIWGXLCMN-VIZOYTHASA-N. The full InChI is InChI=1S/C13H9BrN2O5/c1-8(17)21-15-7-10-3-5-13(20-10)11-4-2-9(14)6-12(11)16(18)19/h2-7H,1H3/b15-7+.
What are the key properties of [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate?
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate has a molecular weight of 353.13 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate is sourced from PubChem (CID 91674114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).