(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C14H13BrN2O — CID 2378185

IUPAC(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C14H13BrN2O/c15-13-6-2-1-5-11(13)9-12(10-16)14(18)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2/b12-9-
InChIKeySCIGQIGBCNVIBQ-XFXZXTDPSA-N
MW305.17 g/mol
LogP2.98
Rot. Bonds2

About (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2378185) has the molecular formula C14H13BrN2O and a molecular weight of 305.17 g/mol. Its IUPAC name is (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID2378185
Molecular FormulaC14H13BrN2O
Molecular Weight305.17 g/mol
Exact Mass304.02
IUPAC Name(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C14H13BrN2O/c15-13-6-2-1-5-11(13)9-12(10-16)14(18)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2/b12-9-
InChIKeySCIGQIGBCNVIBQ-XFXZXTDPSA-N
XLogP2.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126373878
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 2378185) is (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/c1ccccc1Br)C(=O)N1CCCC1.
What is the InChIKey of (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is SCIGQIGBCNVIBQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-13-6-2-1-5-11(13)9-12(10-16)14(18)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2/b12-9-.
What are the key properties of (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 305.17 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2378185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).