trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide

C16H13ClN2O3 — CID 903153

IUPACtrans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C16H13ClN2O3/c17-14-7-6-11(8-15(14)19(21)22)18-16(20)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H,18,20)/t12-,13+/m1/s1
InChIKeyLWVCEMYGUGVIMB-OLZOCXBDSA-N
MW316.74 g/mol
LogP3.99
Rot. Bonds4

About trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 903153) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID903153
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Nametrans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C16H13ClN2O3/c17-14-7-6-11(8-15(14)19(21)22)18-16(20)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H,18,20)/t12-,13+/m1/s1
InChIKeyLWVCEMYGUGVIMB-OLZOCXBDSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205
trans-(1S,2S)-N-(2-chloro-5-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903167
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
N-(3-hydroxyphenyl)-2-phenylcyclopropane-1-carboxamide
CID 81445768
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799761
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide (CID 903153) is trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LWVCEMYGUGVIMB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-14-7-6-11(8-15(14)19(21)22)18-16(20)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H,18,20)/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 316.74 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 903153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).