2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid

C12H13N3O6 — CID 121013199

IUPAC2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid
SMILESCNC(=O)c1cc(C(=O)N(C)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6/c1-13-11(18)7-3-8(5-9(4-7)15(20)21)12(19)14(2)6-10(16)17/h3-5H,6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyNTSSMLFZJQGNAB-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.11
Rot. Bonds5

About 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid

2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid (PubChem CID 121013199) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid
PubChem CID121013199
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid
SMILESCNC(=O)c1cc(C(=O)N(C)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6/c1-13-11(18)7-3-8(5-9(4-7)15(20)21)12(19)14(2)6-10(16)17/h3-5H,6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyNTSSMLFZJQGNAB-UHFFFAOYSA-N
XLogP0.11
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.11
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-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
CID 119181427
N-acetyl-3,5-dinitrobenzamide
CID 142668942
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
CID 26896533
N-(2,2-dimethoxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 3422148
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 44585321
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-methyl-5-nitropyridine-3-carboxamide
CID 21405292
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid (CID 121013199) is 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid is CNC(=O)c1cc(C(=O)N(C)CC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid?
The InChIKey is NTSSMLFZJQGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-13-11(18)7-3-8(5-9(4-7)15(20)21)12(19)14(2)6-10(16)17/h3-5H,6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid?
2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid has a molecular weight of 295.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid is sourced from PubChem (CID 121013199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).