trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C14H16N2O5 — CID 7776755

IUPACtrans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C14H16N2O5/c1-8-4-3-5-11(16(19)20)13(8)15-12(17)7-21-14(18)10-6-9(10)2/h3-5,9-10H,6-7H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
InChIKeyMFNULQFCBONESU-UWVGGRQHSA-N
MW292.29 g/mol
LogP2.04
Rot. Bonds5

About trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 7776755) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID7776755
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nametrans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C14H16N2O5/c1-8-4-3-5-11(16(19)20)13(8)15-12(17)7-21-14(18)10-6-9(10)2/h3-5,9-10H,6-7H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
InChIKeyMFNULQFCBONESU-UWVGGRQHSA-N
XLogP2.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.04
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

trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958435
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863902
cis-[2-(2,6-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778354
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8930876
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524384

Frequently Asked Questions

What is the IUPAC name of trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 7776755) is trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)[C@H]1C[C@@H]1C.
What is the InChIKey of trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is MFNULQFCBONESU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-4-3-5-11(16(19)20)13(8)15-12(17)7-21-14(18)10-6-9(10)2/h3-5,9-10H,6-7H2,1-2H3,(H,15,17)/t9-,10-/m0/s1.
What are the key properties of trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7776755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).