1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene

C21H15NO2 — CID 10662997

IUPAC1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
SMILESCC12Cc3ccccc3-c3c([N+](=O)[O-])ccc(c31)-c1ccccc12
InChIInChI=1S/C21H15NO2/c1-21-12-13-6-2-3-7-14(13)19-18(22(23)24)11-10-16(20(19)21)15-8-4-5-9-17(15)21/h2-11H,12H2,1H3
InChIKeyYLFYPXNKAGGLEJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.10
Rot. Bonds1

About 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene

1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene (PubChem CID 10662997) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene.

Molecular Properties

Compound Name1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
PubChem CID10662997
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
SMILESCC12Cc3ccccc3-c3c([N+](=O)[O-])ccc(c31)-c1ccccc12
InChIInChI=1S/C21H15NO2/c1-21-12-13-6-2-3-7-14(13)19-18(22(23)24)11-10-16(20(19)21)15-8-4-5-9-17(15)21/h2-11H,12H2,1H3
InChIKeyYLFYPXNKAGGLEJ-UHFFFAOYSA-N
XLogP5.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 129293080
9,9-dimethyl-4-(2-nitrophenyl)fluorene
CID 175669556
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CID 58757165
1,2-dinitro-9,9-dipropylfluorene
CID 141452421
(1S)-1-methyl-6-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaene
CID 101391435
11,11-dimethyl-3-(2-nitrophenyl)benzo[a]fluorene
CID 126621942
27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
CID 177480209
2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 130288813
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
1'-(2-nitrophenyl)spiro[adamantane-2,9'-fluorene]
CID 164819428
2-(4-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 58501439
N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide
CID 3100283

Frequently Asked Questions

What is the IUPAC name of 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
The IUPAC name of 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene (CID 10662997) is 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene.
What is the SMILES notation for 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
The canonical SMILES for 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene is CC12Cc3ccccc3-c3c([N+](=O)[O-])ccc(c31)-c1ccccc12.
What is the InChIKey of 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
The InChIKey is YLFYPXNKAGGLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-21-12-13-6-2-3-7-14(13)19-18(22(23)24)11-10-16(20(19)21)15-8-4-5-9-17(15)21/h2-11H,12H2,1H3.
What are the key properties of 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene?
1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene has a molecular weight of 313.36 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-11-nitropentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene is sourced from PubChem (CID 10662997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).