ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate

C15H21N3O4 — CID 129431843

IUPACethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
SMILESCCC[C@@H](C(=O)OCC)C(C)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyWTHDKHSPTSJGRN-GFCCVEGCSA-N
MW307.35 g/mol
LogP3.36
Rot. Bonds8

About ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate

ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate (PubChem CID 129431843) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
PubChem CID129431843
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
SMILESCCC[C@@H](C(=O)OCC)C(C)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyWTHDKHSPTSJGRN-GFCCVEGCSA-N
XLogP3.36
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
CID 9059152
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
CID 2858115
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
The IUPAC name of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate (CID 129431843) is ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
The canonical SMILES for ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate is CCC[C@@H](C(=O)OCC)C(C)=NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
The InChIKey is WTHDKHSPTSJGRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate?
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate has a molecular weight of 307.35 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate is sourced from PubChem (CID 129431843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).