10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C14H11N7O3 — CID 19571491

IUPAC10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(COc3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C14H11N7O3/c1-19-13-9(6-16-19)14-17-12(18-20(14)8-15-13)7-24-11-5-3-2-4-10(11)21(22)23/h2-6,8H,7H2,1H3
InChIKeyMMNOHOPNNUXIHU-UHFFFAOYSA-N
MW325.29 g/mol
LogP1.50
Rot. Bonds4

About 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571491) has the molecular formula C14H11N7O3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571491
Molecular FormulaC14H11N7O3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(COc3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C14H11N7O3/c1-19-13-9(6-16-19)14-17-12(18-20(14)8-15-13)7-24-11-5-3-2-4-10(11)21(22)23/h2-6,8H,7H2,1H3
InChIKeyMMNOHOPNNUXIHU-UHFFFAOYSA-N
XLogP1.50
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573373
15-[(2-nitrophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573399
10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571484
6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80654595
4-methoxy-N-[(10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]aniline
CID 19571523
4-[2-(difluoromethoxy)phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776831
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022275
2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
CID 63220872
4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776720
4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
CID 75484418
[6-methyl-2-[(2-nitrophenoxy)methyl]pyrimidin-4-yl]hydrazine
CID 80656024
4-methoxy-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571476

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571491) is 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(COc3ccccc3[N+](=O)[O-])nc21.
What is the InChIKey of 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is MMNOHOPNNUXIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O3/c1-19-13-9(6-16-19)14-17-12(18-20(14)8-15-13)7-24-11-5-3-2-4-10(11)21(22)23/h2-6,8H,7H2,1H3.
What are the key properties of 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 325.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19571491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).