2-methylbenzo[a]pyrene

C21H13+ — CID 21125420

IUPAC2-methylbenzo[a]pyrene
SMILES[CH2+]c1cc2ccc3cc4ccccc4c4ccc(c1)c2c34
InChIInChI=1S/C21H13/c1-13-10-15-6-7-17-12-14-4-2-3-5-18(14)19-9-8-16(11-13)20(15)21(17)19/h2-12H,1H2/q+1
InChIKeyMDBMKGQUMVRPTQ-UHFFFAOYSA-N
MW265.34 g/mol
LogP5.92
Rot. Bonds

About 2-methylbenzo[a]pyrene

2-methylbenzo[a]pyrene (PubChem CID 21125420) has the molecular formula C21H13+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-methylbenzo[a]pyrene.

Molecular Properties

Compound Name2-methylbenzo[a]pyrene
PubChem CID21125420
Molecular FormulaC21H13+
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name2-methylbenzo[a]pyrene
SMILES[CH2+]c1cc2ccc3cc4ccccc4c4ccc(c1)c2c34
InChIInChI=1S/C21H13/c1-13-10-15-6-7-17-12-14-4-2-3-5-18(14)19-9-8-16(11-13)20(15)21(17)19/h2-12H,1H2/q+1
InChIKeyMDBMKGQUMVRPTQ-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
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
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
decacyclo[20.12.0.02,11.03,8.04,33.012,21.015,20.019,24.023,28.029,34]tetratriaconta-1,3(8),4,6,9,11,13,15(20),16,18,21,23,25,27,29,31,33-heptadecaene;heptacyclo[12.12.0.02,11.03,8.04,25.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21(26),22,24-tridecaene;heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene;heptacyclo[15.7.1.12,6.03,16.04,13.05,10.021,25]hexacosa-1(24),2(26),3(16),4(13),5(10),6,8,11,14,17,19,21(25),22-tridecaene;heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene;heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene;heptacyclo[16.12.0.02,15.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene;nonacyclo[16.12.0.02,15.03,12.04,9.05,30.06,27.020,29.023,28]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23(28),24,26,29-pentadecaene;octacyclo[14.10.2.02,15.03,12.04,9.05,26.020,28.023,27]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),21,23(27),24-tetradecaene;octacyclo[14.10.2.27,10.02,15.03,8.09,14.020,28.023,27]triaconta-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24,29-pentadecaene
CID 163503636
decacyclo[22.11.1.02,22.03,19.04,12.05,35.06,11.013,18.025,30.032,36]hexatriaconta-1,3(19),4(12),5(35),6,8,10,13,15,17,20,22,24(36),25,27,29,31,33-octadecaene
CID 635064
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
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 2-methylbenzo[a]pyrene?
The IUPAC name of 2-methylbenzo[a]pyrene (CID 21125420) is 2-methylbenzo[a]pyrene.
What is the SMILES notation for 2-methylbenzo[a]pyrene?
The canonical SMILES for 2-methylbenzo[a]pyrene is [CH2+]c1cc2ccc3cc4ccccc4c4ccc(c1)c2c34.
What is the InChIKey of 2-methylbenzo[a]pyrene?
The InChIKey is MDBMKGQUMVRPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13/c1-13-10-15-6-7-17-12-14-4-2-3-5-18(14)19-9-8-16(11-13)20(15)21(17)19/h2-12H,1H2/q+1.
What are the key properties of 2-methylbenzo[a]pyrene?
2-methylbenzo[a]pyrene has a molecular weight of 265.34 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzo[a]pyrene is sourced from PubChem (CID 21125420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).