ethyl 3-(5-methyl-2-nitroanilino)butanoate

C13H18N2O4 — CID 133363378

IUPACethyl 3-(5-methyl-2-nitroanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)8-10(3)14-11-7-9(2)5-6-12(11)15(17)18/h5-7,10,14H,4,8H2,1-3H3
InChIKeyGIVVFYULSAGQOM-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3-(5-methyl-2-nitroanilino)butanoate

ethyl 3-(5-methyl-2-nitroanilino)butanoate (PubChem CID 133363378) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-(5-methyl-2-nitroanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-(5-methyl-2-nitroanilino)butanoate
PubChem CID133363378
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 3-(5-methyl-2-nitroanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)8-10(3)14-11-7-9(2)5-6-12(11)15(17)18/h5-7,10,14H,4,8H2,1-3H3
InChIKeyGIVVFYULSAGQOM-UHFFFAOYSA-N
XLogP2.66
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.66
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

(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-methyl-2-nitroanilino)butanoate?
The IUPAC name of ethyl 3-(5-methyl-2-nitroanilino)butanoate (CID 133363378) is ethyl 3-(5-methyl-2-nitroanilino)butanoate.
What is the SMILES notation for ethyl 3-(5-methyl-2-nitroanilino)butanoate?
The canonical SMILES for ethyl 3-(5-methyl-2-nitroanilino)butanoate is CCOC(=O)CC(C)Nc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(5-methyl-2-nitroanilino)butanoate?
The InChIKey is GIVVFYULSAGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-13(16)8-10(3)14-11-7-9(2)5-6-12(11)15(17)18/h5-7,10,14H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(5-methyl-2-nitroanilino)butanoate?
ethyl 3-(5-methyl-2-nitroanilino)butanoate has a molecular weight of 266.30 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-methyl-2-nitroanilino)butanoate is sourced from PubChem (CID 133363378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).