1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone

C17H14Cl2N2O5 — CID 159884604

IUPAC1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone
SMILESCC(=C(Cl)Cl)c1ccccc1[N+](=O)[O-].CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO2.C8H7NO3/c1-6(9(10)11)7-4-2-3-5-8(7)12(13)14;1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3;2-5H,1H3
InChIKeyNTYUYJOJKNKZGP-UHFFFAOYSA-N
MW397.21 g/mol
LogP5.56
Rot. Bonds4

About 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone

1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone (PubChem CID 159884604) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone
PubChem CID159884604
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone
SMILESCC(=C(Cl)Cl)c1ccccc1[N+](=O)[O-].CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO2.C8H7NO3/c1-6(9(10)11)7-4-2-3-5-8(7)12(13)14;1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3;2-5H,1H3
InChIKeyNTYUYJOJKNKZGP-UHFFFAOYSA-N
XLogP5.56
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.21
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
N-[2-(1,1-dichloroprop-1-en-2-yl)-6-nitrophenyl]acetamide
CID 151794274
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
(2-nitrophenyl)-oxomethanesulfonyl chloride
CID 118454994
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone (CID 159884604) is 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone is CC(=C(Cl)Cl)c1ccccc1[N+](=O)[O-].CC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone?
The InChIKey is NTYUYJOJKNKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2.C8H7NO3/c1-6(9(10)11)7-4-2-3-5-8(7)12(13)14;1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3;2-5H,1H3.
What are the key properties of 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone?
1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone has a molecular weight of 397.21 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 159884604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).