(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C13H9N3O3 — CID 10658651

IUPAC(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C13H9N3O3/c17-13-11(6-8-2-1-5-14-8)10-7-9(16(18)19)3-4-12(10)15-13/h1-7,14H,(H,15,17)/b11-6-
InChIKeyUUKMQWDTHJLSMU-WDZFZDKYSA-N
MW255.23 g/mol
LogP2.42
Rot. Bonds2

About (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 10658651) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID10658651
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C13H9N3O3/c17-13-11(6-8-2-1-5-14-8)10-7-9(16(18)19)3-4-12(10)15-13/h1-7,14H,(H,15,17)/b11-6-
InChIKeyUUKMQWDTHJLSMU-WDZFZDKYSA-N
XLogP2.42
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 10658651) is (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1.
What is the InChIKey of (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is UUKMQWDTHJLSMU-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-13-11(6-8-2-1-5-14-8)10-7-9(16(18)19)3-4-12(10)15-13/h1-7,14H,(H,15,17)/b11-6-.
What are the key properties of (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 255.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 10658651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).