N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

C15H18N2O2 — CID 54864456

IUPACN-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCC(NC1CC2CC=CC21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O2/c1-10(11-4-2-6-13(8-11)17(18)19)16-15-9-12-5-3-7-14(12)15/h2-4,6-8,10,12,14-16H,5,9H2,1H3
InChIKeyOZNMONWQZCUZBQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.21
Rot. Bonds4

About N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 54864456) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID54864456
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCC(NC1CC2CC=CC21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O2/c1-10(11-4-2-6-13(8-11)17(18)19)16-15-9-12-5-3-7-14(12)15/h2-4,6-8,10,12,14-16H,5,9H2,1H3
InChIKeyOZNMONWQZCUZBQ-UHFFFAOYSA-N
XLogP3.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
2,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64908882
3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60677171
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
1,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 81333927
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
3-ethoxy-2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclobutan-1-amine
CID 64851923
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 54864456) is N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is CC(NC1CC2CC=CC21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is OZNMONWQZCUZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(11-4-2-6-13(8-11)17(18)19)16-15-9-12-5-3-7-14(12)15/h2-4,6-8,10,12,14-16H,5,9H2,1H3.
What are the key properties of N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 258.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 54864456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).