10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine

C12H13N3O2 — CID 152820385

IUPAC10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine
SMILESCC1(N)C=CC2=C(C=C1)N=CC=C([N+](=O)[O-])C2
InChIInChI=1S/C12H13N3O2/c1-12(13)5-2-9-8-10(15(16)17)4-7-14-11(9)3-6-12/h2-7H,8,13H2,1H3
InChIKeySTKINUBZJQGSFL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.72
Rot. Bonds1

About 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine

10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine (PubChem CID 152820385) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine.

Molecular Properties

Compound Name10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine
PubChem CID152820385
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine
SMILESCC1(N)C=CC2=C(C=C1)N=CC=C([N+](=O)[O-])C2
InChIInChI=1S/C12H13N3O2/c1-12(13)5-2-9-8-10(15(16)17)4-7-14-11(9)3-6-12/h2-7H,8,13H2,1H3
InChIKeySTKINUBZJQGSFL-UHFFFAOYSA-N
XLogP1.72
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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4-fluoro-3-nitro-2H-pyridin-3-amine
CID 141480892
1-nitro-5-propylidenecyclohexa-1,3-diene
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2-methoxy-5-methyl-3-nitro-4H-azepine
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4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
CID 164578425
ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate
CID 141275337
4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene
CID 163806189
N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide
CID 163604247
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
N-[(1-methylcyclopropyl)methyl]-6-nitropyridin-3-amine
CID 103724988
4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium
CID 22177507

Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine?
The IUPAC name of 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine (CID 152820385) is 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine.
What is the SMILES notation for 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine?
The canonical SMILES for 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine is CC1(N)C=CC2=C(C=C1)N=CC=C([N+](=O)[O-])C2.
What is the InChIKey of 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine?
The InChIKey is STKINUBZJQGSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(13)5-2-9-8-10(15(16)17)4-7-14-11(9)3-6-12/h2-7H,8,13H2,1H3.
What are the key properties of 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine?
10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine has a molecular weight of 231.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine is sourced from PubChem (CID 152820385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).