(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione

C12H10ClNO4 — CID 21416767

IUPAC(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClNO4/c1-8(15)6-10(16)4-2-9-3-5-11(13)12(7-9)14(17)18/h2-5,7H,6H2,1H3/b4-2+
InChIKeyYKRZTEITJGTQBQ-DUXPYHPUSA-N
MW267.67 g/mol
LogP2.81
Rot. Bonds5

About (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione

(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione (PubChem CID 21416767) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
PubChem CID21416767
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClNO4/c1-8(15)6-10(16)4-2-9-3-5-11(13)12(7-9)14(17)18/h2-5,7H,6H2,1H3/b4-2+
InChIKeyYKRZTEITJGTQBQ-DUXPYHPUSA-N
XLogP2.81
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
CID 103598941

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione?
The IUPAC name of (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione (CID 21416767) is (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione.
What is the SMILES notation for (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione?
The canonical SMILES for (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione is CC(=O)CC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione?
The InChIKey is YKRZTEITJGTQBQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-8(15)6-10(16)4-2-9-3-5-11(13)12(7-9)14(17)18/h2-5,7H,6H2,1H3/b4-2+.
What are the key properties of (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione?
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione has a molecular weight of 267.67 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione is sourced from PubChem (CID 21416767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).