2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid

C12H10N2O4 — CID 889768

IUPAC2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C12H10N2O4/c15-12(16)8-13-7-9(5-6-14(17)18)10-3-1-2-4-11(10)13/h1-7H,8H2,(H,15,16)/b6-5+
InChIKeyPORLDZNHGKQNJP-AATRIKPKSA-N
MW246.22 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid

2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid (PubChem CID 889768) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid
PubChem CID889768
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C12H10N2O4/c15-12(16)8-13-7-9(5-6-14(17)18)10-3-1-2-4-11(10)13/h1-7H,8H2,(H,15,16)/b6-5+
InChIKeyPORLDZNHGKQNJP-AATRIKPKSA-N
XLogP1.97
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid (CID 889768) is 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid?
The InChIKey is PORLDZNHGKQNJP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(16)8-13-7-9(5-6-14(17)18)10-3-1-2-4-11(10)13/h1-7H,8H2,(H,15,16)/b6-5+.
What are the key properties of 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid has a molecular weight of 246.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetic acid is sourced from PubChem (CID 889768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).