(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one

C17H15N3O3 — CID 13339488

IUPAC(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one
SMILESCN(C)/C=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-18(2)11-15-14-8-3-4-9-16(14)19(17(15)21)12-6-5-7-13(10-12)20(22)23/h3-11H,1-2H3/b15-11-
InChIKeyREWBLTPKDSHHCU-PTNGSMBKSA-N
MW309.33 g/mol
LogP3.18
Rot. Bonds3

About (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one

(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one (PubChem CID 13339488) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one
PubChem CID13339488
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one
SMILESCN(C)/C=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-18(2)11-15-14-8-3-4-9-16(14)19(17(15)21)12-6-5-7-13(10-12)20(22)23/h3-11H,1-2H3/b15-11-
InChIKeyREWBLTPKDSHHCU-PTNGSMBKSA-N
XLogP3.18
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one?
The IUPAC name of (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one (CID 13339488) is (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one.
What is the SMILES notation for (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one?
The canonical SMILES for (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one is CN(C)/C=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one?
The InChIKey is REWBLTPKDSHHCU-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-18(2)11-15-14-8-3-4-9-16(14)19(17(15)21)12-6-5-7-13(10-12)20(22)23/h3-11H,1-2H3/b15-11-.
What are the key properties of (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one?
(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one has a molecular weight of 309.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one is sourced from PubChem (CID 13339488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).