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

C12H16N2O4 — CID 112649121

IUPACethyl 2-(3-methyl-5-nitroanilino)propanoate
SMILESCCOC(=O)C(C)Nc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-4-18-12(15)9(3)13-10-5-8(2)6-11(7-10)14(16)17/h5-7,9,13H,4H2,1-3H3
InChIKeyNOUOLQYOUGVIHH-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.27
Rot. Bonds5

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

ethyl 2-(3-methyl-5-nitroanilino)propanoate (PubChem CID 112649121) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-nitroanilino)propanoate
PubChem CID112649121
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 2-(3-methyl-5-nitroanilino)propanoate
SMILESCCOC(=O)C(C)Nc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-4-18-12(15)9(3)13-10-5-8(2)6-11(7-10)14(16)17/h5-7,9,13H,4H2,1-3H3
InChIKeyNOUOLQYOUGVIHH-UHFFFAOYSA-N
XLogP2.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.27
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-ethyl-N-methyl-2-(3-methyl-5-nitroanilino)propanamide
CID 103111339
3-methyl-2-(3-methyl-5-nitroanilino)butanamide
CID 106345871
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-5-nitroaniline
CID 113499138
2-(3-hydrazinyl-5-nitroanilino)-N-propylpropanamide
CID 80897022
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
CID 112648679
2-(3-methyl-5-nitroanilino)pent-4-enoic acid
CID 112648680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-nitroanilino)propanoate?
The IUPAC name of ethyl 2-(3-methyl-5-nitroanilino)propanoate (CID 112649121) is ethyl 2-(3-methyl-5-nitroanilino)propanoate.
What is the SMILES notation for ethyl 2-(3-methyl-5-nitroanilino)propanoate?
The canonical SMILES for ethyl 2-(3-methyl-5-nitroanilino)propanoate is CCOC(=O)C(C)Nc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3-methyl-5-nitroanilino)propanoate?
The InChIKey is NOUOLQYOUGVIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-18-12(15)9(3)13-10-5-8(2)6-11(7-10)14(16)17/h5-7,9,13H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-methyl-5-nitroanilino)propanoate?
ethyl 2-(3-methyl-5-nitroanilino)propanoate has a molecular weight of 252.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-nitroanilino)propanoate is sourced from PubChem (CID 112649121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).