(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one

C13H8ClNO4 — CID 6187791

IUPAC(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccco1
InChIInChI=1S/C13H8ClNO4/c14-11-5-4-10(15(17)18)8-9(11)3-6-12(16)13-2-1-7-19-13/h1-8H/b6-3+
InChIKeyUXJLOSSHOIAQMT-ZZXKWVIFSA-N
MW277.66 g/mol
LogP3.74
Rot. Bonds4

About (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one

(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one (PubChem CID 6187791) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
PubChem CID6187791
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccco1
InChIInChI=1S/C13H8ClNO4/c14-11-5-4-10(15(17)18)8-9(11)3-6-12(16)13-2-1-7-19-13/h1-8H/b6-3+
InChIKeyUXJLOSSHOIAQMT-ZZXKWVIFSA-N
XLogP3.74
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3118921
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(2E,4E)-1-(furan-2-yl)-5-(3-nitrophenyl)penta-2,4-dien-1-one
CID 42643419
(2-chloro-4-nitrophenyl)-(furan-2-yl)methanone
CID 18967626
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
(E)-3-(2-chloro-5-nitrophenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553243
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
N-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 40510567
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one (CID 6187791) is (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccco1.
What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one?
The InChIKey is UXJLOSSHOIAQMT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-11-5-4-10(15(17)18)8-9(11)3-6-12(16)13-2-1-7-19-13/h1-8H/b6-3+.
What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one?
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one has a molecular weight of 277.66 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6187791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).