3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole

C14H14N2O2 — CID 12503609

IUPAC3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2c3c(ccc12)CCCC3
InChIInChI=1S/C14H14N2O2/c17-16(18)8-7-11-9-15-14-12-4-2-1-3-10(12)5-6-13(11)14/h5-9,15H,1-4H2/b8-7+
InChIKeyOSAQVYFWBKSZNL-BQYQJAHWSA-N
MW242.28 g/mol
LogP3.29
Rot. Bonds2

About 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole

3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole (PubChem CID 12503609) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole
PubChem CID12503609
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2c3c(ccc12)CCCC3
InChIInChI=1S/C14H14N2O2/c17-16(18)8-7-11-9-15-14-12-4-2-1-3-10(12)5-6-13(11)14/h5-9,15H,1-4H2/b8-7+
InChIKeyOSAQVYFWBKSZNL-BQYQJAHWSA-N
XLogP3.29
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole?
The IUPAC name of 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole (CID 12503609) is 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole?
The canonical SMILES for 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole is O=[N+]([O-])/C=C/c1c[nH]c2c3c(ccc12)CCCC3.
What is the InChIKey of 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole?
The InChIKey is OSAQVYFWBKSZNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-16(18)8-7-11-9-15-14-12-4-2-1-3-10(12)5-6-13(11)14/h5-9,15H,1-4H2/b8-7+.
What are the key properties of 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole?
3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole has a molecular weight of 242.28 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole is sourced from PubChem (CID 12503609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).