(1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline

C15H18N2O2 — CID 802013

IUPAC(1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1
InChIInChI=1S/C15H18N2O2/c1-3-6-11-10-13-12(14(16-11)7-4-2)8-5-9-15(13)17(18)19/h3-5,8-9,11,14,16H,1-2,6-7,10H2/t11-,14-/m0/s1
InChIKeyCBQMAJLPPKKVSK-FZMZJTMJSA-N
MW258.32 g/mol
LogP3.30
Rot. Bonds5

About (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline

(1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 802013) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID802013
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1
InChIInChI=1S/C15H18N2O2/c1-3-6-11-10-13-12(14(16-11)7-4-2)8-5-9-15(13)17(18)19/h3-5,8-9,11,14,16H,1-2,6-7,10H2/t11-,14-/m0/s1
InChIKeyCBQMAJLPPKKVSK-FZMZJTMJSA-N
XLogP3.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline (CID 802013) is (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline is C=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1.
What is the InChIKey of (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CBQMAJLPPKKVSK-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-6-11-10-13-12(14(16-11)7-4-2)8-5-9-15(13)17(18)19/h3-5,8-9,11,14,16H,1-2,6-7,10H2/t11-,14-/m0/s1.
What are the key properties of (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
(1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 258.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5-nitro-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 802013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).