2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid

C12H17N3O4 — CID 112576925

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
SMILESCN(C)CCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-13(2)7-8-14(3)11-9(12(16)17)5-4-6-10(11)15(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyMBEQIWSXNVSKMF-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.29
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid

2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid (PubChem CID 112576925) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
PubChem CID112576925
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
SMILESCN(C)CCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-13(2)7-8-14(3)11-9(12(16)17)5-4-6-10(11)15(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyMBEQIWSXNVSKMF-UHFFFAOYSA-N
XLogP1.29
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.29
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'}

Analyze 2-[2-(dimethylamino)ethyl-methylamino]-3-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-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
CID 115932531
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid (CID 112576925) is 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid is CN(C)CCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid?
The InChIKey is MBEQIWSXNVSKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13(2)7-8-14(3)11-9(12(16)17)5-4-6-10(11)15(18)19/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid?
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid has a molecular weight of 267.29 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 112576925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).