[1-(4-chlorophenyl)-2-nitroethyl] nitrate

C8H7ClN2O5 — CID 10562404

IUPAC[1-(4-chlorophenyl)-2-nitroethyl] nitrate
SMILESO=[N+]([O-])CC(O[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN2O5/c9-7-3-1-6(2-4-7)8(5-10(12)13)16-11(14)15/h1-4,8H,5H2
InChIKeyHXQTVQKJTSUGSF-UHFFFAOYSA-N
MW246.61 g/mol
LogP1.87
Rot. Bonds5

About [1-(4-chlorophenyl)-2-nitroethyl] nitrate

[1-(4-chlorophenyl)-2-nitroethyl] nitrate (PubChem CID 10562404) has the molecular formula C8H7ClN2O5 and a molecular weight of 246.61 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-nitroethyl] nitrate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-nitroethyl] nitrate
PubChem CID10562404
Molecular FormulaC8H7ClN2O5
Molecular Weight246.61 g/mol
Exact Mass246.00
IUPAC Name[1-(4-chlorophenyl)-2-nitroethyl] nitrate
SMILESO=[N+]([O-])CC(O[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN2O5/c9-7-3-1-6(2-4-7)8(5-10(12)13)16-11(14)15/h1-4,8H,5H2
InChIKeyHXQTVQKJTSUGSF-UHFFFAOYSA-N
XLogP1.87
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.61
LogP ≤ 51.87
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

1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
CID 101458057
(2-nitro-1-phenylethyl) formate
CID 57260888
(2-nitro-1-phenylethyl) nitrite
CID 163739993
1-[1-[(Z)-but-2-enoxy]-2-nitroethyl]-4-methylbenzene
CID 100938983
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-nitroethyl] nitrate?
The IUPAC name of [1-(4-chlorophenyl)-2-nitroethyl] nitrate (CID 10562404) is [1-(4-chlorophenyl)-2-nitroethyl] nitrate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-nitroethyl] nitrate?
The canonical SMILES for [1-(4-chlorophenyl)-2-nitroethyl] nitrate is O=[N+]([O-])CC(O[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-nitroethyl] nitrate?
The InChIKey is HXQTVQKJTSUGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O5/c9-7-3-1-6(2-4-7)8(5-10(12)13)16-11(14)15/h1-4,8H,5H2.
What are the key properties of [1-(4-chlorophenyl)-2-nitroethyl] nitrate?
[1-(4-chlorophenyl)-2-nitroethyl] nitrate has a molecular weight of 246.61 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-nitroethyl] nitrate is sourced from PubChem (CID 10562404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).