trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C13H14N2O5 — CID 7778509

IUPACtrans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-8-6-9(8)13(17)20-7-12(16)14-10-4-2-3-5-11(10)15(18)19/h2-5,8-9H,6-7H2,1H3,(H,14,16)/t8-,9-/m1/s1
InChIKeyKEFMVBMMSMSJJC-RKDXNWHRSA-N
MW278.26 g/mol
LogP1.73
Rot. Bonds5

About trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7778509) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7778509
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nametrans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-8-6-9(8)13(17)20-7-12(16)14-10-4-2-3-5-11(10)15(18)19/h2-5,8-9H,6-7H2,1H3,(H,14,16)/t8-,9-/m1/s1
InChIKeyKEFMVBMMSMSJJC-RKDXNWHRSA-N
XLogP1.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.73
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'}

Analyze trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
trans-[2-(2-acetylanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777163
trans-[2-oxo-2-(2-phenylanilino)ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019795
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
cis-[2-(2,3-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020700
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448

Frequently Asked Questions

What is the IUPAC name of trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 7778509) is trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is KEFMVBMMSMSJJC-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8-6-9(8)13(17)20-7-12(16)14-10-4-2-3-5-11(10)15(18)19/h2-5,8-9H,6-7H2,1H3,(H,14,16)/t8-,9-/m1/s1.
What are the key properties of trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7778509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).