(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one

C17H14N2O3 — CID 7111920

IUPAC(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one
SMILESCc1ccc(/N=C2\c3ccccc3C(=O)[C@@H]2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H14N2O3/c1-10-7-8-14(11(2)9-10)18-15-12-5-3-4-6-13(12)17(20)16(15)19(21)22/h3-9,16H,1-2H3/b18-15+/t16-/m1/s1
InChIKeyRQQNXOXUASYLGS-YWJBVVMDSA-N
MW294.31 g/mol
LogP3.27
Rot. Bonds2

About (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one

(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one (PubChem CID 7111920) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one.

Molecular Properties

Compound Name(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one
PubChem CID7111920
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one
SMILESCc1ccc(/N=C2\c3ccccc3C(=O)[C@@H]2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H14N2O3/c1-10-7-8-14(11(2)9-10)18-15-12-5-3-4-6-13(12)17(20)16(15)19(21)22/h3-9,16H,1-2H3/b18-15+/t16-/m1/s1
InChIKeyRQQNXOXUASYLGS-YWJBVVMDSA-N
XLogP3.27
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-nitronaphthalene-1,2,4-trione
CID 6995589
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137166004
2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
CID 52974084
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
4-(2,4-dimethylphenyl)imino-1-phenylpyrrolidin-2-one
CID 134715933
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine
CID 20519781
2-[(S)-(2,4-dimethylphenyl)-phenylmethyl]indene-1,3-dione
CID 1377907
1-[(2,4-dimethylphenyl)methylimino]naphthalen-2-one
CID 58298749
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
CID 135455214
3-cyclopropyl-N-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 23882825
3-nitro-1-phenylquinoline-2,4-dione
CID 5050226

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one?
The IUPAC name of (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one (CID 7111920) is (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one.
What is the SMILES notation for (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one?
The canonical SMILES for (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one is Cc1ccc(/N=C2\c3ccccc3C(=O)[C@@H]2[N+](=O)[O-])c(C)c1.
What is the InChIKey of (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one?
The InChIKey is RQQNXOXUASYLGS-YWJBVVMDSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-7-8-14(11(2)9-10)18-15-12-5-3-4-6-13(12)17(20)16(15)19(21)22/h3-9,16H,1-2H3/b18-15+/t16-/m1/s1.
What are the key properties of (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one?
(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one has a molecular weight of 294.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one is sourced from PubChem (CID 7111920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).