ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride

C11H12ClNO3 — CID 145020491

IUPACethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
SMILESCC.O=C(Cl)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6ClNO3.C2H6/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;1-2/h1-6H;1-2H3/b6-3+;
InChIKeyPUKMPYKHQJZJRL-ZIKNSQGESA-N
MW241.67 g/mol
LogP3.40
Rot. Bonds3

About ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride

ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride (PubChem CID 145020491) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Nameethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
PubChem CID145020491
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
SMILESCC.O=C(Cl)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6ClNO3.C2H6/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;1-2/h1-6H;1-2H3/b6-3+;
InChIKeyPUKMPYKHQJZJRL-ZIKNSQGESA-N
XLogP3.40
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
CID 97355451
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride?
The IUPAC name of ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride (CID 145020491) is ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride.
What is the SMILES notation for ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride?
The canonical SMILES for ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride is CC.O=C(Cl)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride?
The InChIKey is PUKMPYKHQJZJRL-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H6ClNO3.C2H6/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14;1-2/h1-6H;1-2H3/b6-3+;.
What are the key properties of ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride?
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride has a molecular weight of 241.67 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 145020491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).