N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide

C22H16BrNO — CID 1108038

IUPACN-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C22H16BrNO/c23-17-12-7-13-18(14-17)24-22(25)21-19(15-8-3-1-4-9-15)20(21)16-10-5-2-6-11-16/h1-14,21H,(H,24,25)
InChIKeyNVQQMOLNIISBRT-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.63
Rot. Bonds4

About N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide

N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide (PubChem CID 1108038) has the molecular formula C22H16BrNO and a molecular weight of 390.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide
PubChem CID1108038
Molecular FormulaC22H16BrNO
Molecular Weight390.28 g/mol
Exact Mass389.04
IUPAC NameN-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C22H16BrNO/c23-17-12-7-13-18(14-17)24-22(25)21-19(15-8-3-1-4-9-15)20(21)16-10-5-2-6-11-16/h1-14,21H,(H,24,25)
InChIKeyNVQQMOLNIISBRT-UHFFFAOYSA-N
XLogP5.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134157564
trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 1120968
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
N-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103837156
3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126697825
2-N-benzyl-1-N-(3-bromophenyl)cyclopropane-1,2-dicarboxamide
CID 109135103
(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6589429
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
(1R,2R,3R,4R)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124868393
N-(3-bromophenyl)-3-phenylthiophene-2-carboxamide
CID 26719142

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide (CID 1108038) is N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide is O=C(Nc1cccc(Br)c1)C1C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide?
The InChIKey is NVQQMOLNIISBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO/c23-17-12-7-13-18(14-17)24-22(25)21-19(15-8-3-1-4-9-15)20(21)16-10-5-2-6-11-16/h1-14,21H,(H,24,25).
What are the key properties of N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide?
N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide has a molecular weight of 390.28 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2,3-diphenylcycloprop-2-ene-1-carboxamide is sourced from PubChem (CID 1108038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).