1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide

C13H12BrNO — CID 36526398

IUPAC1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide
SMILESC#CCNC(=O)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H12BrNO/c1-2-9-15-12(16)13(7-8-13)10-3-5-11(14)6-4-10/h1,3-6H,7-9H2,(H,15,16)
InChIKeyMFIQVNBRRLLADN-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.23
Rot. Bonds3

About 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide

1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide (PubChem CID 36526398) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide
PubChem CID36526398
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide
SMILESC#CCNC(=O)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H12BrNO/c1-2-9-15-12(16)13(7-8-13)10-3-5-11(14)6-4-10/h1,3-6H,7-9H2,(H,15,16)
InChIKeyMFIQVNBRRLLADN-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-[(1-hydroxycyclohexyl)methyl]cyclopropane-1-carboxamide
CID 64865921
1-phenyl-N-prop-2-ynylcyclopentane-1-carboxamide
CID 3502892
1-(4-bromophenyl)-N-(2-ethylbutyl)cyclopropane-1-carboxamide
CID 115612940
3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173367
1-(4-bromophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]cyclopropane-1-carboxamide
CID 115362333
1-(4-bromophenyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 78845434
1-(4-bromophenyl)-N-(2-hydroxypropyl)cyclobutane-1-carboxamide
CID 78855875
1-(4-bromophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)cyclopropane-1-carboxamide
CID 66179470
4-bromo-N-[4-[1-(ethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821516
1-(4-bromophenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]cyclopropane-1-carboxamide
CID 86950361
2-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 65218799
1-(4-bromophenyl)-N-[2-(ethylamino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 86920161

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide (CID 36526398) is 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide is C#CCNC(=O)C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide?
The InChIKey is MFIQVNBRRLLADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-2-9-15-12(16)13(7-8-13)10-3-5-11(14)6-4-10/h1,3-6H,7-9H2,(H,15,16).
What are the key properties of 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide?
1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide has a molecular weight of 278.15 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide is sourced from PubChem (CID 36526398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).