chloro 3-methoxy-5-nitrobenzoate

C8H6ClNO5 — CID 140756231

IUPACchloro 3-methoxy-5-nitrobenzoate
SMILESCOc1cc(C(=O)OCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO5/c1-14-7-3-5(8(11)15-9)2-6(4-7)10(12)13/h2-4H,1H3
InChIKeyNYDFGXKWNUEAMK-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.91
Rot. Bonds3

About chloro 3-methoxy-5-nitrobenzoate

chloro 3-methoxy-5-nitrobenzoate (PubChem CID 140756231) has the molecular formula C8H6ClNO5 and a molecular weight of 231.59 g/mol. Its IUPAC name is chloro 3-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namechloro 3-methoxy-5-nitrobenzoate
PubChem CID140756231
Molecular FormulaC8H6ClNO5
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Namechloro 3-methoxy-5-nitrobenzoate
SMILESCOc1cc(C(=O)OCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO5/c1-14-7-3-5(8(11)15-9)2-6(4-7)10(12)13/h2-4H,1H3
InChIKeyNYDFGXKWNUEAMK-UHFFFAOYSA-N
XLogP1.91
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.91
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

3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
CID 57465046
CID 57465046
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
N-(2-chlorophenyl)-3-methoxy-5-nitrobenzamide
CID 17440781
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
N-[(3-methoxy-5-nitrophenyl)methylidene]hydroxylamine
CID 172625763

Frequently Asked Questions

What is the IUPAC name of chloro 3-methoxy-5-nitrobenzoate?
The IUPAC name of chloro 3-methoxy-5-nitrobenzoate (CID 140756231) is chloro 3-methoxy-5-nitrobenzoate.
What is the SMILES notation for chloro 3-methoxy-5-nitrobenzoate?
The canonical SMILES for chloro 3-methoxy-5-nitrobenzoate is COc1cc(C(=O)OCl)cc([N+](=O)[O-])c1.
What is the InChIKey of chloro 3-methoxy-5-nitrobenzoate?
The InChIKey is NYDFGXKWNUEAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5/c1-14-7-3-5(8(11)15-9)2-6(4-7)10(12)13/h2-4H,1H3.
What are the key properties of chloro 3-methoxy-5-nitrobenzoate?
chloro 3-methoxy-5-nitrobenzoate has a molecular weight of 231.59 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-methoxy-5-nitrobenzoate is sourced from PubChem (CID 140756231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).