(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride

C13H7BrClNO4 — CID 91675715

IUPAC(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H7BrClNO4/c14-8-1-4-10(11(7-8)16(18)19)12-5-2-9(20-12)3-6-13(15)17/h1-7H/b6-3+
InChIKeyVFRIWBNWCSKZOE-ZZXKWVIFSA-N
MW356.56 g/mol
LogP4.40
Rot. Bonds4

About (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride

(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride (PubChem CID 91675715) has the molecular formula C13H7BrClNO4 and a molecular weight of 356.56 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
PubChem CID91675715
Molecular FormulaC13H7BrClNO4
Molecular Weight356.56 g/mol
Exact Mass354.92
IUPAC Name(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H7BrClNO4/c14-8-1-4-10(11(7-8)16(18)19)12-5-2-9(20-12)3-6-13(15)17/h1-7H/b6-3+
InChIKeyVFRIWBNWCSKZOE-ZZXKWVIFSA-N
XLogP4.40
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675716
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 51057414
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
CID 28694182
5-(4-bromo-2-nitrophenyl)furan-2-carbohydrazide
CID 95911264
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 17274084
(2R)-N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126153717
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride (CID 91675715) is (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
The InChIKey is VFRIWBNWCSKZOE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H7BrClNO4/c14-8-1-4-10(11(7-8)16(18)19)12-5-2-9(20-12)3-6-13(15)17/h1-7H/b6-3+.
What are the key properties of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride has a molecular weight of 356.56 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride is sourced from PubChem (CID 91675715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).