(2-chloro-3-nitrophenyl) acetate

C8H6ClNO4 — CID 70379964

IUPAC(2-chloro-3-nitrophenyl) acetate
SMILESCC(=O)Oc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6ClNO4/c1-5(11)14-7-4-2-3-6(8(7)9)10(12)13/h2-4H,1H3
InChIKeyDZDXBQSHUNGSKT-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.17
Rot. Bonds2

About (2-chloro-3-nitrophenyl) acetate

(2-chloro-3-nitrophenyl) acetate (PubChem CID 70379964) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl) acetate.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl) acetate
PubChem CID70379964
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name(2-chloro-3-nitrophenyl) acetate
SMILESCC(=O)Oc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6ClNO4/c1-5(11)14-7-4-2-3-6(8(7)9)10(12)13/h2-4H,1H3
InChIKeyDZDXBQSHUNGSKT-UHFFFAOYSA-N
XLogP2.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 52.17
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-chloro-3-nitrophenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nitro 2-acetyloxy-6-nitrobenzoate
CID 91533909
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
CID 2707375
[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate
CID 67926920
(8-nitro-2-oxo-1H-quinolin-3-yl) acetate
CID 13419757
(2-chloro-3-phenylphenyl) acetate
CID 54501671
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
2-chloro-3-nitrobenzoyl bromide
CID 139677086
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-acetyloxy-6-nitrooxybenzoic acid
CID 174409758

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl) acetate?
The IUPAC name of (2-chloro-3-nitrophenyl) acetate (CID 70379964) is (2-chloro-3-nitrophenyl) acetate.
What is the SMILES notation for (2-chloro-3-nitrophenyl) acetate?
The canonical SMILES for (2-chloro-3-nitrophenyl) acetate is CC(=O)Oc1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of (2-chloro-3-nitrophenyl) acetate?
The InChIKey is DZDXBQSHUNGSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-5(11)14-7-4-2-3-6(8(7)9)10(12)13/h2-4H,1H3.
What are the key properties of (2-chloro-3-nitrophenyl) acetate?
(2-chloro-3-nitrophenyl) acetate has a molecular weight of 215.59 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl) acetate is sourced from PubChem (CID 70379964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).