2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid

C13H17N3O5 — CID 103247600

IUPAC2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
SMILESCC(NCc1cccc([N+](=O)[O-])c1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C13H17N3O5/c1-8(12(17)15(2)3)14-7-9-5-4-6-10(16(20)21)11(9)13(18)19/h4-6,8,14H,7H2,1-3H3,(H,18,19)
InChIKeyBIMVTZGNIYHPLS-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.86
Rot. Bonds6

About 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid

2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid (PubChem CID 103247600) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
PubChem CID103247600
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
SMILESCC(NCc1cccc([N+](=O)[O-])c1C(=O)O)C(=O)N(C)C
InChIInChI=1S/C13H17N3O5/c1-8(12(17)15(2)3)14-7-9-5-4-6-10(16(20)21)11(9)13(18)19/h4-6,8,14H,7H2,1-3H3,(H,18,19)
InChIKeyBIMVTZGNIYHPLS-UHFFFAOYSA-N
XLogP0.86
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.86
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'}

Analyze 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
CID 103253578
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid (CID 103247600) is 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid is CC(NCc1cccc([N+](=O)[O-])c1C(=O)O)C(=O)N(C)C.
What is the InChIKey of 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid?
The InChIKey is BIMVTZGNIYHPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(12(17)15(2)3)14-7-9-5-4-6-10(16(20)21)11(9)13(18)19/h4-6,8,14H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid?
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103247600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).