7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine

C8H10N2O2 — CID 143804290

IUPAC7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine
SMILESCC1=C([N+](=O)[O-])CC=CC=C1N
InChIInChI=1S/C8H10N2O2/c1-6-7(9)4-2-3-5-8(6)10(11)12/h2-4H,5,9H2,1H3
InChIKeySKEUYLUVWNPMQQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.34
Rot. Bonds1

About 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine

7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine (PubChem CID 143804290) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine
PubChem CID143804290
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine
SMILESCC1=C([N+](=O)[O-])CC=CC=C1N
InChIInChI=1S/C8H10N2O2/c1-6-7(9)4-2-3-5-8(6)10(11)12/h2-4H,5,9H2,1H3
InChIKeySKEUYLUVWNPMQQ-UHFFFAOYSA-N
XLogP1.34
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine
CID 142185439
4-methyl-3,5-dinitroaniline
CID 29574
2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione
CID 87092823
4-methyl-5-nitrocyclohex-4-ene-1,3-dione
CID 144511320
3-nitrocyclohepta-2,4,6-triene-1,4-diamine
CID 143373912
1-methyl-5-nitrocyclohepta-1,3,5-triene
CID 142233466
2,4,5-trimethyl-3-nitroaniline
CID 826113
CID 89217409
CID 89217409
6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine
CID 88745764
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
CID 102382902

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine (CID 143804290) is 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine is CC1=C([N+](=O)[O-])CC=CC=C1N.
What is the InChIKey of 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine?
The InChIKey is SKEUYLUVWNPMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-7(9)4-2-3-5-8(6)10(11)12/h2-4H,5,9H2,1H3.
What are the key properties of 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine?
7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine has a molecular weight of 166.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143804290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).