2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid

C11H13N3O5 — CID 82989393

IUPAC2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
SMILESCN(C)C(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-13(2)11(17)7-3-4-8(12-6-10(15)16)9(5-7)14(18)19/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyCWSDJMZFAAKPDV-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.79
Rot. Bonds5

About 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid

2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid (PubChem CID 82989393) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
PubChem CID82989393
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
SMILESCN(C)C(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-13(2)11(17)7-3-4-8(12-6-10(15)16)9(5-7)14(18)19/h3-5,12H,6H2,1-2H3,(H,15,16)
InChIKeyCWSDJMZFAAKPDV-UHFFFAOYSA-N
XLogP0.79
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.79
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

4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
CID 82991354
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid?
The IUPAC name of 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid (CID 82989393) is 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid is CN(C)C(=O)c1ccc(NCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid?
The InChIKey is CWSDJMZFAAKPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-13(2)11(17)7-3-4-8(12-6-10(15)16)9(5-7)14(18)19/h3-5,12H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid?
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid has a molecular weight of 267.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid is sourced from PubChem (CID 82989393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).