N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine

C18H18N2O2 — CID 154089960

IUPACN-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine
SMILESCNCC12CCC(c3ccccc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N2O2/c1-19-11-18-9-8-13(14-4-2-3-5-16(14)18)15-7-6-12(20(21)22)10-17(15)18/h2-7,10,13,19H,8-9,11H2,1H3
InChIKeyYGALJRKITQTDJV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.34
Rot. Bonds3

About N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine

N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine (PubChem CID 154089960) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine
PubChem CID154089960
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC NameN-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine
SMILESCNCC12CCC(c3ccccc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H18N2O2/c1-19-11-18-9-8-13(14-4-2-3-5-16(14)18)15-7-6-12(20(21)22)10-17(15)18/h2-7,10,13,19H,8-9,11H2,1H3
InChIKeyYGALJRKITQTDJV-UHFFFAOYSA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.34
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

1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
CID 15206070
1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206065
[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
CID 174845997
1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
CID 15205272
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 175954569
2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
CID 166642362
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine?
The IUPAC name of N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine (CID 154089960) is N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine.
What is the SMILES notation for N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine?
The canonical SMILES for N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine is CNCC12CCC(c3ccccc31)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine?
The InChIKey is YGALJRKITQTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-19-11-18-9-8-13(14-4-2-3-5-16(14)18)15-7-6-12(20(21)22)10-17(15)18/h2-7,10,13,19H,8-9,11H2,1H3.
What are the key properties of N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine?
N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine has a molecular weight of 294.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine is sourced from PubChem (CID 154089960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).