2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid

C13H16N2O5 — CID 61011658

IUPAC2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-7-14(8-11(16)17)13(18)12-9(2)5-4-6-10(12)15(19)20/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyZQPSFYIUCJZROE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.84
Rot. Bonds6

About 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid

2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid (PubChem CID 61011658) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
PubChem CID61011658
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-7-14(8-11(16)17)13(18)12-9(2)5-4-6-10(12)15(19)20/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyZQPSFYIUCJZROE-UHFFFAOYSA-N
XLogP1.84
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
CID 80660908
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
CID 61008446
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
CID 113263220
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
propyl 2-methyl-6-nitrobenzoate
CID 43416519
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid (CID 61011658) is 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid?
The InChIKey is ZQPSFYIUCJZROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-7-14(8-11(16)17)13(18)12-9(2)5-4-6-10(12)15(19)20/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid?
2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 61011658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).