10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene

C16H12N4O8 — CID 139068656

IUPAC10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene
SMILESC[C@]1([N+](=O)[O-])c2ccccc2[C@H](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C16H12N4O8/c1-15(17(21)22)12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)15)16(18(23)24,19(25)26)20(27)28/h2-9,14H,1H3/t14-,15-
InChIKeyYKBWDIDSCSZGHJ-SHTZXODSSA-N
MW388.29 g/mol
LogP2.16
Rot. Bonds5

About 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene

10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene (PubChem CID 139068656) has the molecular formula C16H12N4O8 and a molecular weight of 388.29 g/mol. Its IUPAC name is 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene.

Molecular Properties

Compound Name10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene
PubChem CID139068656
Molecular FormulaC16H12N4O8
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene
SMILESC[C@]1([N+](=O)[O-])c2ccccc2[C@H](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C16H12N4O8/c1-15(17(21)22)12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)15)16(18(23)24,19(25)26)20(27)28/h2-9,14H,1H3/t14-,15-
InChIKeyYKBWDIDSCSZGHJ-SHTZXODSSA-N
XLogP2.16
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 163497210
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(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine
CID 7407644
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
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1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 6985177
17-methyl-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 134472171
N-(1,1,3,3-tetramethylinden-2-ylidene)nitramide
CID 13272691
(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane
CID 125181136
3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one
CID 20976491
9-methyl-10-nitro-9,10-dihydroanthracene
CID 13004595

Frequently Asked Questions

What is the IUPAC name of 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene?
The IUPAC name of 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene (CID 139068656) is 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene.
What is the SMILES notation for 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene?
The canonical SMILES for 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene is C[C@]1([N+](=O)[O-])c2ccccc2[C@H](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene?
The InChIKey is YKBWDIDSCSZGHJ-SHTZXODSSA-N. The full InChI is InChI=1S/C16H12N4O8/c1-15(17(21)22)12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)15)16(18(23)24,19(25)26)20(27)28/h2-9,14H,1H3/t14-,15-.
What are the key properties of 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene?
10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene has a molecular weight of 388.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-10-nitro-9-(trinitromethyl)-9H-anthracene is sourced from PubChem (CID 139068656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).