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

C13H7Cl2NO4 — CID 17274097

IUPAC(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C13H7Cl2NO4/c14-11-7-8(16(18)19)1-4-10(11)12-5-2-9(20-12)3-6-13(15)17/h1-7H/b6-3+
InChIKeyLFBZJRHKZCIEOP-ZZXKWVIFSA-N
MW312.11 g/mol
LogP4.29
Rot. Bonds4

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

(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride (PubChem CID 17274097) has the molecular formula C13H7Cl2NO4 and a molecular weight of 312.11 g/mol. Its IUPAC name is (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
PubChem CID17274097
Molecular FormulaC13H7Cl2NO4
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C13H7Cl2NO4/c14-11-7-8(16(18)19)1-4-10(11)12-5-2-9(20-12)3-6-13(15)17/h1-7H/b6-3+
InChIKeyLFBZJRHKZCIEOP-ZZXKWVIFSA-N
XLogP4.29
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 54.29
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-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
N-[4-[3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 2953430
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
2-[(2Z)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]ethanol
CID 7224716
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3287420
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 958818
(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
CID 28694182

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride (CID 17274097) is (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
The InChIKey is LFBZJRHKZCIEOP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H7Cl2NO4/c14-11-7-8(16(18)19)1-4-10(11)12-5-2-9(20-12)3-6-13(15)17/h1-7H/b6-3+.
What are the key properties of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride?
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride has a molecular weight of 312.11 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride is sourced from PubChem (CID 17274097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).