2-amino-2H-pyranthren-1-one

C30H17NO — CID 154082960

IUPAC2-amino-2H-pyranthren-1-one
SMILESNC1C=Cc2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)C1=O
InChIInChI=1S/C30H17NO/c31-25-10-9-21-23-13-19-7-5-16-11-15-3-1-2-4-20(15)22-12-18-8-6-17(14-24(21)30(25)32)27(23)29(18)28(19)26(16)22/h1-14,25H,31H2
InChIKeyVPKGVGKUQRIENN-UHFFFAOYSA-N
MW407.47 g/mol
LogP7.02
Rot. Bonds

About 2-amino-2H-pyranthren-1-one

2-amino-2H-pyranthren-1-one (PubChem CID 154082960) has the molecular formula C30H17NO and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-amino-2H-pyranthren-1-one.

Molecular Properties

Compound Name2-amino-2H-pyranthren-1-one
PubChem CID154082960
Molecular FormulaC30H17NO
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name2-amino-2H-pyranthren-1-one
SMILESNC1C=Cc2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)C1=O
InChIInChI=1S/C30H17NO/c31-25-10-9-21-23-13-19-7-5-16-11-15-3-1-2-4-20(15)22-12-18-8-6-17(14-24(21)30(25)32)27(23)29(18)28(19)26(16)22/h1-14,25H,31H2
InChIKeyVPKGVGKUQRIENN-UHFFFAOYSA-N
XLogP7.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,3,4,5,6-pentabromo-2H-pyranthren-1-one
CID 154122200
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
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,12,15,17(31),18,20,22,24,26,28(32),33-hexadecaene-14,29-dione
CID 177421008
decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one
CID 154169269
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
1,2,3,4-tetrabromopyranthrene
CID 87207696
spiro[20,21-diazanonacyclo[15.13.1.14,30.02,15.03,12.05,10.018,25.019,22.027,31]dotriaconta-1,3,5,7,9,11,13,15,17(31),18(25),19(22),20,26,28,30(32)-pentadecaene-23,3'-diazirine]-24-one
CID 141078756
cyclopenta[a]fluorene-1,2-dione
CID 87349541
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
2-methyl-2H-phenanthren-1-one
CID 154182792
1,2-dibromopyranthrene
CID 20551485

Frequently Asked Questions

What is the IUPAC name of 2-amino-2H-pyranthren-1-one?
The IUPAC name of 2-amino-2H-pyranthren-1-one (CID 154082960) is 2-amino-2H-pyranthren-1-one.
What is the SMILES notation for 2-amino-2H-pyranthren-1-one?
The canonical SMILES for 2-amino-2H-pyranthren-1-one is NC1C=Cc2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)C1=O.
What is the InChIKey of 2-amino-2H-pyranthren-1-one?
The InChIKey is VPKGVGKUQRIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NO/c31-25-10-9-21-23-13-19-7-5-16-11-15-3-1-2-4-20(15)22-12-18-8-6-17(14-24(21)30(25)32)27(23)29(18)28(19)26(16)22/h1-14,25H,31H2.
What are the key properties of 2-amino-2H-pyranthren-1-one?
2-amino-2H-pyranthren-1-one has a molecular weight of 407.47 g/mol, XLogP of 7.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2H-pyranthren-1-one is sourced from PubChem (CID 154082960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).