trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide

C12H12Cl2N2O4 — CID 95630200

IUPACtrans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C12H12Cl2N2O4/c13-7-1-6(2-8(14)3-7)11(17)5-15-12(18)9-4-10(9)16(19)20/h1-3,9-11,17H,4-5H2,(H,15,18)/t9-,10-,11-/m0/s1
InChIKeyXCMJLJXOHPFWMK-DCAQKATOSA-N
MW319.14 g/mol
LogP1.81
Rot. Bonds5

About trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 95630200) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID95630200
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Nametrans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C12H12Cl2N2O4/c13-7-1-6(2-8(14)3-7)11(17)5-15-12(18)9-4-10(9)16(19)20/h1-3,9-11,17H,4-5H2,(H,15,18)/t9-,10-,11-/m0/s1
InChIKeyXCMJLJXOHPFWMK-DCAQKATOSA-N
XLogP1.81
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-(1S,2S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
CID 94671224
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-methylpiperidine-4-carboxamide
CID 111539033
3-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119792586
3-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119792588
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylcyclopropane-1-carboxamide
CID 110885456
cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065623
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide
CID 120793942
trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide
CID 98681469
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 111427370
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-(2,2,2-trifluoroethyl)urea
CID 111427361

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide (CID 95630200) is trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide is O=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is XCMJLJXOHPFWMK-DCAQKATOSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c13-7-1-6(2-8(14)3-7)11(17)5-15-12(18)9-4-10(9)16(19)20/h1-3,9-11,17H,4-5H2,(H,15,18)/t9-,10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 319.14 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95630200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).