3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid

C13H17N3O5 — CID 82989398

IUPAC3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
SMILESCC(CNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8(13(18)19)7-14-10-5-4-9(12(17)15(2)3)6-11(10)16(20)21/h4-6,8,14H,7H2,1-3H3,(H,18,19)
InChIKeyJQQIXPNCRLCWSF-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.43
Rot. Bonds6

About 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid

3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid (PubChem CID 82989398) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
PubChem CID82989398
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
SMILESCC(CNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8(13(18)19)7-14-10-5-4-9(12(17)15(2)3)6-11(10)16(20)21/h4-6,8,14H,7H2,1-3H3,(H,18,19)
InChIKeyJQQIXPNCRLCWSF-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid (CID 82989398) is 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid is CC(CNc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
The InChIKey is JQQIXPNCRLCWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(13(18)19)7-14-10-5-4-9(12(17)15(2)3)6-11(10)16(20)21/h4-6,8,14H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid?
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82989398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).