3-bromobenzo[e]pyrene

C20H11Br — CID 12727091

IUPAC3-bromobenzo[e]pyrene
SMILESBrc1ccc2c3ccccc3c3cccc4ccc1c2c43
InChIInChI=1S/C20H11Br/c21-18-11-10-16-14-6-2-1-5-13(14)15-7-3-4-12-8-9-17(18)20(16)19(12)15/h1-11H
InChIKeyLSRFZNKCCRIIKN-UHFFFAOYSA-N
MW331.21 g/mol
LogP6.50
Rot. Bonds

About 3-bromobenzo[e]pyrene

3-bromobenzo[e]pyrene (PubChem CID 12727091) has the molecular formula C20H11Br and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-bromobenzo[e]pyrene.

Molecular Properties

Compound Name3-bromobenzo[e]pyrene
PubChem CID12727091
Molecular FormulaC20H11Br
Molecular Weight331.21 g/mol
Exact Mass330.00
IUPAC Name3-bromobenzo[e]pyrene
SMILESBrc1ccc2c3ccccc3c3cccc4ccc1c2c43
InChIInChI=1S/C20H11Br/c21-18-11-10-16-14-6-2-1-5-13(14)15-7-3-4-12-8-9-17(18)20(16)19(12)15/h1-11H
InChIKeyLSRFZNKCCRIIKN-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.21
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
1,8-dibromopyrene
CID 158350573
benzo[e]pyrene
CID 9128
3,10-dibromoperylene
CID 11090875
1,2-dibromopicene
CID 90833242
4-bromopyrene
CID 3014036
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
benzo[e]pyrene;phenazine
CID 174928113
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzo[e]pyrene?
The IUPAC name of 3-bromobenzo[e]pyrene (CID 12727091) is 3-bromobenzo[e]pyrene.
What is the SMILES notation for 3-bromobenzo[e]pyrene?
The canonical SMILES for 3-bromobenzo[e]pyrene is Brc1ccc2c3ccccc3c3cccc4ccc1c2c43.
What is the InChIKey of 3-bromobenzo[e]pyrene?
The InChIKey is LSRFZNKCCRIIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br/c21-18-11-10-16-14-6-2-1-5-13(14)15-7-3-4-12-8-9-17(18)20(16)19(12)15/h1-11H.
What are the key properties of 3-bromobenzo[e]pyrene?
3-bromobenzo[e]pyrene has a molecular weight of 331.21 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzo[e]pyrene is sourced from PubChem (CID 12727091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).