4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid

C12H14N2O6 — CID 60960799

IUPAC4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
SMILESCN(C)C(=O)CCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-13(2)11(15)5-6-20-10-4-3-8(12(16)17)7-9(10)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyVIHNJFODKLMJJD-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.15
Rot. Bonds6

About 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid

4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid (PubChem CID 60960799) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
PubChem CID60960799
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
SMILESCN(C)C(=O)CCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-13(2)11(15)5-6-20-10-4-3-8(12(16)17)7-9(10)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyVIHNJFODKLMJJD-UHFFFAOYSA-N
XLogP1.15
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
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

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CID 61481124
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CID 43378071
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265
N,N-dimethyl-3-nitro-4-propoxybenzamide
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4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
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CID 102475920
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
4-hexanoyloxy-3-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid?
The IUPAC name of 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid (CID 60960799) is 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid is CN(C)C(=O)CCOc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid?
The InChIKey is VIHNJFODKLMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-13(2)11(15)5-6-20-10-4-3-8(12(16)17)7-9(10)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid?
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 60960799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).