9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C18H18N2O2 — CID 3616956

IUPAC9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESO=[N+]([O-])c1ccc2c3c1C1C=CCC1CN3CC1CC=CC21
InChIInChI=1S/C18H18N2O2/c21-20(22)16-8-7-15-13-5-1-3-11(13)9-19-10-12-4-2-6-14(12)17(16)18(15)19/h1-2,5-8,11-14H,3-4,9-10H2
InChIKeyPCLDVAXURCIUCS-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.75
Rot. Bonds1

About 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 3616956) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

Compound Name9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
PubChem CID3616956
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESO=[N+]([O-])c1ccc2c3c1C1C=CCC1CN3CC1CC=CC21
InChIInChI=1S/C18H18N2O2/c21-20(22)16-8-7-15-13-5-1-3-11(13)9-19-10-12-4-2-6-14(12)17(16)18(15)19/h1-2,5-8,11-14H,3-4,9-10H2
InChIKeyPCLDVAXURCIUCS-UHFFFAOYSA-N
XLogP3.75
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(3S,7R,13S,17R)-9-chloro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 126340659
(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 11897338
10-iodo-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 3299296
4,15-diazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docosa-1(22),2(6),7,10,19-pentaene-3,5-dione
CID 4606762
8-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),3,11(15),12-tetraene
CID 15231978
[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-9-carboxylate
CID 1240918
[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 51507726
6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
CID 127045592
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 124721842
(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11878820
(2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11897814

Frequently Asked Questions

What is the IUPAC name of 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The IUPAC name of 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 3616956) is 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.
What is the SMILES notation for 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The canonical SMILES for 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is O=[N+]([O-])c1ccc2c3c1C1C=CCC1CN3CC1CC=CC21.
What is the InChIKey of 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The InChIKey is PCLDVAXURCIUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-20(22)16-8-7-15-13-5-1-3-11(13)9-19-10-12-4-2-6-14(12)17(16)18(15)19/h1-2,5-8,11-14H,3-4,9-10H2.
What are the key properties of 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 294.35 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 3616956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).