(2-chloro-4-nitrophenyl) acetate

C8H6ClNO4 — CID 14345185

IUPAC(2-chloro-4-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H6ClNO4/c1-5(11)14-8-3-2-6(10(12)13)4-7(8)9/h2-4H,1H3
InChIKeyGKJBRVKBCTZWML-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.17
Rot. Bonds2

About (2-chloro-4-nitrophenyl) acetate

(2-chloro-4-nitrophenyl) acetate (PubChem CID 14345185) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) acetate
PubChem CID14345185
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name(2-chloro-4-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H6ClNO4/c1-5(11)14-8-3-2-6(10(12)13)4-7(8)9/h2-4H,1H3
InChIKeyGKJBRVKBCTZWML-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'}

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Related Compounds

2-acetyloxy-5-nitrobenzoic acid
CID 5211294
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
(2-iodo-5-nitrophenyl) acetate
CID 11347338
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
(2-chloro-4-nitrophenyl) N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 4121365
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
CID 16960514
bis(2-chloro-4-nitrophenyl) hydrogen phosphate
CID 141057226
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) acetate?
The IUPAC name of (2-chloro-4-nitrophenyl) acetate (CID 14345185) is (2-chloro-4-nitrophenyl) acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl) acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl) acetate?
The InChIKey is GKJBRVKBCTZWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-5(11)14-8-3-2-6(10(12)13)4-7(8)9/h2-4H,1H3.
What are the key properties of (2-chloro-4-nitrophenyl) acetate?
(2-chloro-4-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-4-nitrophenyl) acetate is sourced from PubChem (CID 14345185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).