2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C10H9N2O5- — CID 2404866

IUPAC2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-6-4-7(2-3-8(6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)/p-1
InChIKeyMQWUJWRMCMDPTG-UHFFFAOYSA-M
MW237.19 g/mol
LogP-0.62
Rot. Bonds4

About 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2404866) has the molecular formula C10H9N2O5- and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID2404866
Molecular FormulaC10H9N2O5-
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-6-4-7(2-3-8(6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)/p-1
InChIKeyMQWUJWRMCMDPTG-UHFFFAOYSA-M
XLogP-0.62
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
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-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 100683029
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2404866) is 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is MQWUJWRMCMDPTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O5/c1-6-4-7(2-3-8(6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)/p-1.
What are the key properties of 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 237.19 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2404866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).