6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile

C16H12BrNO3 — CID 67833194

IUPAC6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=C(O)C=CC1(O)C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3/c17-13-4-1-11(2-5-13)3-6-15(20)16(21)8-7-14(19)9-12(16)10-18/h1-9,12,19,21H
InChIKeyCWYAUKVEZYVCAI-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.91
Rot. Bonds3

About 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile

6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 67833194) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID67833194
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=C(O)C=CC1(O)C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3/c17-13-4-1-11(2-5-13)3-6-15(20)16(21)8-7-14(19)9-12(16)10-18/h1-9,12,19,21H
InChIKeyCWYAUKVEZYVCAI-UHFFFAOYSA-N
XLogP2.91
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile (CID 67833194) is 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile is N#CC1C=C(O)C=CC1(O)C(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is CWYAUKVEZYVCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-13-4-1-11(2-5-13)3-6-15(20)16(21)8-7-14(19)9-12(16)10-18/h1-9,12,19,21H.
What are the key properties of 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 346.18 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 67833194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).