(2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate

C19H13Cl2NO4 — CID 132518875

IUPAC(2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate
SMILESO=C(OC(c1ccc2ccccc2c1)C(Cl)(Cl)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H13Cl2NO4/c20-19(21,22(24)25)17(26-18(23)14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17H
InChIKeyTVEGDPSCJSRWPI-UHFFFAOYSA-N
MW390.22 g/mol
LogP5.15
Rot. Bonds5

About (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate

(2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate (PubChem CID 132518875) has the molecular formula C19H13Cl2NO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate.

Molecular Properties

Compound Name(2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate
PubChem CID132518875
Molecular FormulaC19H13Cl2NO4
Molecular Weight390.22 g/mol
Exact Mass389.02
IUPAC Name(2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate
SMILESO=C(OC(c1ccc2ccccc2c1)C(Cl)(Cl)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H13Cl2NO4/c20-19(21,22(24)25)17(26-18(23)14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17H
InChIKeyTVEGDPSCJSRWPI-UHFFFAOYSA-N
XLogP5.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.22
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
[nitro(phenyl)methyl] benzoate
CID 87645389
S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate
CID 134111873
1,1,1-trichloropropan-2-yl benzoate
CID 569862
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[hydroxy(phenyl)methyl] benzoate
CID 22715526
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
[(1R)-1-naphthalen-2-ylethyl]azanium benzoate
CID 139198203
(3R)-2,2-difluoro-3-hydroxy-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 134948100
1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
CID 11464460
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate?
The IUPAC name of (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate (CID 132518875) is (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate.
What is the SMILES notation for (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate?
The canonical SMILES for (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate is O=C(OC(c1ccc2ccccc2c1)C(Cl)(Cl)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate?
The InChIKey is TVEGDPSCJSRWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO4/c20-19(21,22(24)25)17(26-18(23)14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17H.
What are the key properties of (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate?
(2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate has a molecular weight of 390.22 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-naphthalen-2-yl-2-nitroethyl) benzoate is sourced from PubChem (CID 132518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).