2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid

C16H14N2O5 — CID 3391041

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-17(2)13-8-7-10(9-14(13)18(22)23)15(19)11-5-3-4-6-12(11)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeySXDFWKNQEKZQCQ-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.59
Rot. Bonds5

About 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid

2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid (PubChem CID 3391041) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
PubChem CID3391041
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-17(2)13-8-7-10(9-14(13)18(22)23)15(19)11-5-3-4-6-12(11)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeySXDFWKNQEKZQCQ-UHFFFAOYSA-N
XLogP2.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.59
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

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
CID 71891603
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 55990474
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 52561481
2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid
CID 45319731

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid (CID 3391041) is 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid is CN(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid?
The InChIKey is SXDFWKNQEKZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-17(2)13-8-7-10(9-14(13)18(22)23)15(19)11-5-3-4-6-12(11)16(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid?
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid has a molecular weight of 314.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 3391041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).