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

C19H18N2O3 — CID 15434353

IUPAC(6Z)-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=CC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H18N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22/h4-12H,1-3H3/b13-8-,18-11-
InChIKeyIENILPMDTHYRMT-VNVCMORXSA-N
MW322.36 g/mol
LogP3.52
Rot. Bonds2

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

(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one (PubChem CID 15434353) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
PubChem CID15434353
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(6Z)-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=CC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H18N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22/h4-12H,1-3H3/b13-8-,18-11-
InChIKeyIENILPMDTHYRMT-VNVCMORXSA-N
XLogP3.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.52
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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Related Compounds

(6E)-4-nitro-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 59427155
(6E)-2-bromo-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 6536734
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
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367
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
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium
CID 102050470
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(2-nitrophenyl)-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;hydrochloride
CID 154734947
dimethyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium perchlorate
CID 73448945
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate
CID 159748108

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one (CID 15434353) is (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-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=CC2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is IENILPMDTHYRMT-VNVCMORXSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22/h4-12H,1-3H3/b13-8-,18-11-.
What are the key properties of (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one?
(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 322.36 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).