(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one

C19H17BrN2O3 — CID 6536734

IUPAC(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
SMILESCN1/C(=C\C=C2/C=C([N+](=O)[O-])C=C(Br)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H17BrN2O3/c1-19(2)14-6-4-5-7-16(14)21(3)17(19)9-8-12-10-13(22(24)25)11-15(20)18(12)23/h4-11H,1-3H3/b12-8+,17-9-
InChIKeyPUVSKVWJJZREHA-PFYYBVRVSA-N
MW401.26 g/mol
LogP4.25
Rot. Bonds2

About (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one

(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one (PubChem CID 6536734) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
PubChem CID6536734
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
SMILESCN1/C(=C\C=C2/C=C([N+](=O)[O-])C=C(Br)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H17BrN2O3/c1-19(2)14-6-4-5-7-16(14)21(3)17(19)9-8-12-10-13(22(24)25)11-15(20)18(12)23/h4-11H,1-3H3/b12-8+,17-9-
InChIKeyPUVSKVWJJZREHA-PFYYBVRVSA-N
XLogP4.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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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Related Compounds

(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 15434353
(6E)-4-nitro-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 59427155
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367
(2-nitrophenyl)-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;hydrochloride
CID 154734947
deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 158234555
6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium
CID 177483210
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(6E)-2-methoxy-6-[(2E)-2-(5-methylphenanthridin-6-ylidene)ethylidene]-4-nitrocyclohexa-2,4-dien-1-one
CID 45023199
dimethyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium perchlorate
CID 73448945
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494

Frequently Asked Questions

What is the IUPAC name of (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one (CID 6536734) is (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one is CN1/C(=C\C=C2/C=C([N+](=O)[O-])C=C(Br)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is PUVSKVWJJZREHA-PFYYBVRVSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-19(2)14-6-4-5-7-16(14)21(3)17(19)9-8-12-10-13(22(24)25)11-15(20)18(12)23/h4-11H,1-3H3/b12-8+,17-9-.
What are the key properties of (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 401.26 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 6536734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).