cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile

C18H11N3O3 — CID 11449929

IUPACcis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O3/c19-10-18(11-20)15(12-6-8-14(9-7-12)21(23)24)16(18)17(22)13-4-2-1-3-5-13/h1-9,15-16H/t15-,16-/m0/s1
InChIKeyVXXJLDOCVYHKSM-HOTGVXAUSA-N
MW317.30 g/mol
LogP3.22
Rot. Bonds4

About cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile

cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 11449929) has the molecular formula C18H11N3O3 and a molecular weight of 317.30 g/mol. Its IUPAC name is cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Namecis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID11449929
Molecular FormulaC18H11N3O3
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC Namecis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O3/c19-10-18(11-20)15(12-6-8-14(9-7-12)21(23)24)16(18)17(22)13-4-2-1-3-5-13/h1-9,15-16H/t15-,16-/m0/s1
InChIKeyVXXJLDOCVYHKSM-HOTGVXAUSA-N
XLogP3.22
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', '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

cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile
CID 24773416
cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 11371238
[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 71654799
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585
(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
CID 95167400
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608
(2S,3R,4R,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 100884599
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile (CID 11449929) is cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile is N#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is VXXJLDOCVYHKSM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H11N3O3/c19-10-18(11-20)15(12-6-8-14(9-7-12)21(23)24)16(18)17(22)13-4-2-1-3-5-13/h1-9,15-16H/t15-,16-/m0/s1.
What are the key properties of cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile?
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 317.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 11449929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).