3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid

C11H12ClN3O5 — CID 107190064

IUPAC3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
SMILESCN(C)C(=O)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12ClN3O5/c1-14(2)9(16)5-13-10-7(11(17)18)3-6(15(19)20)4-8(10)12/h3-4,13H,5H2,1-2H3,(H,17,18)
InChIKeyMDCKZSBQOYXQGI-UHFFFAOYSA-N
MW301.69 g/mol
LogP1.45
Rot. Bonds5

About 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid

3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid (PubChem CID 107190064) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
PubChem CID107190064
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Name3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
SMILESCN(C)C(=O)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12ClN3O5/c1-14(2)9(16)5-13-10-7(11(17)18)3-6(15(19)20)4-8(10)12/h3-4,13H,5H2,1-2H3,(H,17,18)
InChIKeyMDCKZSBQOYXQGI-UHFFFAOYSA-N
XLogP1.45
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 51.45
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

3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid (CID 107190064) is 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid is CN(C)C(=O)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
The InChIKey is MDCKZSBQOYXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c1-14(2)9(16)5-13-10-7(11(17)18)3-6(15(19)20)4-8(10)12/h3-4,13H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid has a molecular weight of 301.69 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).