2-methoxy-4-nitrobenzoate

C8H6NO5- — CID 6995516

IUPAC2-methoxy-4-nitrobenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)[O-]
InChIInChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)/p-1
InChIKeyKPJXEWJRJKEOCD-UHFFFAOYSA-M
MW196.14 g/mol
LogP-0.03
Rot. Bonds3

About 2-methoxy-4-nitrobenzoate

2-methoxy-4-nitrobenzoate (PubChem CID 6995516) has the molecular formula C8H6NO5- and a molecular weight of 196.14 g/mol. Its IUPAC name is 2-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Name2-methoxy-4-nitrobenzoate
PubChem CID6995516
Molecular FormulaC8H6NO5-
Molecular Weight196.14 g/mol
Exact Mass196.03
IUPAC Name2-methoxy-4-nitrobenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)[O-]
InChIInChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)/p-1
InChIKeyKPJXEWJRJKEOCD-UHFFFAOYSA-M
XLogP-0.03
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-0.03
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

methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2,4-dimethoxybenzoate
CID 6947027
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitrobenzoate?
The IUPAC name of 2-methoxy-4-nitrobenzoate (CID 6995516) is 2-methoxy-4-nitrobenzoate.
What is the SMILES notation for 2-methoxy-4-nitrobenzoate?
The canonical SMILES for 2-methoxy-4-nitrobenzoate is COc1cc([N+](=O)[O-])ccc1C(=O)[O-].
What is the InChIKey of 2-methoxy-4-nitrobenzoate?
The InChIKey is KPJXEWJRJKEOCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)/p-1.
What are the key properties of 2-methoxy-4-nitrobenzoate?
2-methoxy-4-nitrobenzoate has a molecular weight of 196.14 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitrobenzoate is sourced from PubChem (CID 6995516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).