N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide

C17H17BrN2O — CID 58580363

IUPACN-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
SMILESN#CC1C(C(=O)Nc2ccc(Br)cc2)C2CCC1C21CC1
InChIInChI=1S/C17H17BrN2O/c18-10-1-3-11(4-2-10)20-16(21)15-12(9-19)13-5-6-14(15)17(13)7-8-17/h1-4,12-15H,5-8H2,(H,20,21)
InChIKeySECBPVKMMSEITN-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.96
Rot. Bonds2

About N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide

N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide (PubChem CID 58580363) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
PubChem CID58580363
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
SMILESN#CC1C(C(=O)Nc2ccc(Br)cc2)C2CCC1C21CC1
InChIInChI=1S/C17H17BrN2O/c18-10-1-3-11(4-2-10)20-16(21)15-12(9-19)13-5-6-14(15)17(13)7-8-17/h1-4,12-15H,5-8H2,(H,20,21)
InChIKeySECBPVKMMSEITN-UHFFFAOYSA-N
XLogP3.96
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-cyclopropylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495242
(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 123487803
(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 123688836
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 950516
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67995859
2-N-(4-bromophenyl)-3-(1-methylcyclopropyl)cyclohexane-1,2-dicarboxamide
CID 138655724
3-N-(4-bromophenyl)-1-tert-butylbicyclo[2.2.0]hexane-2,3-dicarboxamide
CID 123784150
(1R,2R,3R,4S)-2-N-[4-(aminomethyl)cyclohexyl]-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495697
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
6-N-(4-bromophenyl)-7-ethyl-4-methylspiro[2.4]heptane-5,6-dicarboxamide
CID 130293886
tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496407

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide (CID 58580363) is N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide is N#CC1C(C(=O)Nc2ccc(Br)cc2)C2CCC1C21CC1.
What is the InChIKey of N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is SECBPVKMMSEITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-10-1-3-11(4-2-10)20-16(21)15-12(9-19)13-5-6-14(15)17(13)7-8-17/h1-4,12-15H,5-8H2,(H,20,21).
What are the key properties of N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide?
N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 58580363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).