[1-(4-chlorophenyl)-2-nitropropyl] acetate

C11H12ClNO4 — CID 11043413

IUPAC[1-(4-chlorophenyl)-2-nitropropyl] acetate
SMILESCC(=O)OC(c1ccc(Cl)cc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-7(13(15)16)11(17-8(2)14)9-3-5-10(12)6-4-9/h3-7,11H,1-2H3
InChIKeyRRLJPZNYFWJQAB-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.61
Rot. Bonds4

About [1-(4-chlorophenyl)-2-nitropropyl] acetate

[1-(4-chlorophenyl)-2-nitropropyl] acetate (PubChem CID 11043413) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-nitropropyl] acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-nitropropyl] acetate
PubChem CID11043413
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name[1-(4-chlorophenyl)-2-nitropropyl] acetate
SMILESCC(=O)OC(c1ccc(Cl)cc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-7(13(15)16)11(17-8(2)14)9-3-5-10(12)6-4-9/h3-7,11H,1-2H3
InChIKeyRRLJPZNYFWJQAB-UHFFFAOYSA-N
XLogP2.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
CID 25228257
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
CID 57097729
1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene
CID 14699127
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-nitropropyl] acetate?
The IUPAC name of [1-(4-chlorophenyl)-2-nitropropyl] acetate (CID 11043413) is [1-(4-chlorophenyl)-2-nitropropyl] acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-nitropropyl] acetate?
The canonical SMILES for [1-(4-chlorophenyl)-2-nitropropyl] acetate is CC(=O)OC(c1ccc(Cl)cc1)C(C)[N+](=O)[O-].
What is the InChIKey of [1-(4-chlorophenyl)-2-nitropropyl] acetate?
The InChIKey is RRLJPZNYFWJQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-7(13(15)16)11(17-8(2)14)9-3-5-10(12)6-4-9/h3-7,11H,1-2H3.
What are the key properties of [1-(4-chlorophenyl)-2-nitropropyl] acetate?
[1-(4-chlorophenyl)-2-nitropropyl] acetate has a molecular weight of 257.67 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-nitropropyl] acetate is sourced from PubChem (CID 11043413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).