ethyl N-(2-methyl-3-nitrophenyl)propanimidate

C12H16N2O3 — CID 13047992

IUPACethyl N-(2-methyl-3-nitrophenyl)propanimidate
SMILESCCO/C(CC)=N/c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O3/c1-4-12(17-5-2)13-10-7-6-8-11(9(10)3)14(15)16/h6-8H,4-5H2,1-3H3/b13-12+
InChIKeyWGGPCNOYNSEZOS-OUKQBFOZSA-N
MW236.27 g/mol
LogP3.38
Rot. Bonds4

About ethyl N-(2-methyl-3-nitrophenyl)propanimidate

ethyl N-(2-methyl-3-nitrophenyl)propanimidate (PubChem CID 13047992) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl N-(2-methyl-3-nitrophenyl)propanimidate.

Molecular Properties

Compound Nameethyl N-(2-methyl-3-nitrophenyl)propanimidate
PubChem CID13047992
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl N-(2-methyl-3-nitrophenyl)propanimidate
SMILESCCO/C(CC)=N/c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O3/c1-4-12(17-5-2)13-10-7-6-8-11(9(10)3)14(15)16/h6-8H,4-5H2,1-3H3/b13-12+
InChIKeyWGGPCNOYNSEZOS-OUKQBFOZSA-N
XLogP3.38
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
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CID 59633814
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
4-ethyl-2-[(2-methyl-3-nitrophenyl)diazenyl]phenol
CID 3359294
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
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2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-methyl-3-nitrophenyl)propanimidate?
The IUPAC name of ethyl N-(2-methyl-3-nitrophenyl)propanimidate (CID 13047992) is ethyl N-(2-methyl-3-nitrophenyl)propanimidate.
What is the SMILES notation for ethyl N-(2-methyl-3-nitrophenyl)propanimidate?
The canonical SMILES for ethyl N-(2-methyl-3-nitrophenyl)propanimidate is CCO/C(CC)=N/c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl N-(2-methyl-3-nitrophenyl)propanimidate?
The InChIKey is WGGPCNOYNSEZOS-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-12(17-5-2)13-10-7-6-8-11(9(10)3)14(15)16/h6-8H,4-5H2,1-3H3/b13-12+.
What are the key properties of ethyl N-(2-methyl-3-nitrophenyl)propanimidate?
ethyl N-(2-methyl-3-nitrophenyl)propanimidate has a molecular weight of 236.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-methyl-3-nitrophenyl)propanimidate is sourced from PubChem (CID 13047992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).