trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide

C16H12Cl2N2O3 — CID 2267020

IUPACtrans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C16H12Cl2N2O3/c17-16(18)13(10-5-2-1-3-6-10)14(16)15(21)19-11-7-4-8-12(9-11)20(22)23/h1-9,13-14H,(H,19,21)/t13-,14+/m0/s1
InChIKeySRRZSUWLGLOLJE-UONOGXRCSA-N
MW351.19 g/mol
LogP4.12
Rot. Bonds4

About trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide (PubChem CID 2267020) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
PubChem CID2267020
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Nametrans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C16H12Cl2N2O3/c17-16(18)13(10-5-2-1-3-6-10)14(16)15(21)19-11-7-4-8-12(9-11)20(22)23/h1-9,13-14H,(H,19,21)/t13-,14+/m0/s1
InChIKeySRRZSUWLGLOLJE-UONOGXRCSA-N
XLogP4.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2,2-dichloro-N-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2885035
2,2-dichloro-N-(3-methoxyphenyl)-3-phenylcyclopropane-1-carboxamide
CID 2832306
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoro-4-nitrophenyl)benzamide
CID 122617928
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide
CID 122618161
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide (CID 2267020) is trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl.
What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide?
The InChIKey is SRRZSUWLGLOLJE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-16(18)13(10-5-2-1-3-6-10)14(16)15(21)19-11-7-4-8-12(9-11)20(22)23/h1-9,13-14H,(H,19,21)/t13-,14+/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide?
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide has a molecular weight of 351.19 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 2267020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).