trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate

C12H12ClNO4 — CID 134860664

IUPACtrans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-2-18-11(15)12(14(16)17)7-10(12)8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3/t10-,12+/m0/s1
InChIKeyNFBVHTWVMOJEOC-CMPLNLGQSA-N
MW269.68 g/mol
LogP2.41
Rot. Bonds4

About trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate (PubChem CID 134860664) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
PubChem CID134860664
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Nametrans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-2-18-11(15)12(14(16)17)7-10(12)8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3/t10-,12+/m0/s1
InChIKeyNFBVHTWVMOJEOC-CMPLNLGQSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
CID 102578477
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
CID 12719751
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
ethyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]acetate
CID 54921027
2-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 175097065
ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate (CID 134860664) is trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate is CCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate?
The InChIKey is NFBVHTWVMOJEOC-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-2-18-11(15)12(14(16)17)7-10(12)8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3/t10-,12+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate has a molecular weight of 269.68 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 134860664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).