3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid

C13H15N3O6 — CID 119181427

IUPAC3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
SMILESCN(C)C(=O)CCNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O6/c1-15(2)11(17)3-4-14-12(18)8-5-9(13(19)20)7-10(6-8)16(21)22/h5-7H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyRQJHNMAOJIUZES-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.50
Rot. Bonds6

About 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid

3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 119181427) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
PubChem CID119181427
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
SMILESCN(C)C(=O)CCNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O6/c1-15(2)11(17)3-4-14-12(18)8-5-9(13(19)20)7-10(6-8)16(21)22/h5-7H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyRQJHNMAOJIUZES-UHFFFAOYSA-N
XLogP0.50
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
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

N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
CID 46760334
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid (CID 119181427) is 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid is CN(C)C(=O)CCNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is RQJHNMAOJIUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-15(2)11(17)3-4-14-12(18)8-5-9(13(19)20)7-10(6-8)16(21)22/h5-7H,3-4H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid?
3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 309.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119181427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).