2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one

C21H19N2O4+ — CID 101040624

IUPAC2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=CC=C2C=C[NH+](Cc3ccccc3[N+](=O)[O-])C=C2)C=CC1=O
InChIInChI=1S/C21H18N2O4/c1-27-21-14-17(8-9-20(21)24)7-6-16-10-12-22(13-11-16)15-18-4-2-3-5-19(18)23(25)26/h2-14H,15H2,1H3/p+1
InChIKeyBBKVPKIYIADYBF-UHFFFAOYSA-O
MW363.39 g/mol
LogP2.54
Rot. Bonds5

About 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one

2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 101040624) has the molecular formula C21H19N2O4+ and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID101040624
Molecular FormulaC21H19N2O4+
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Name2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=CC=C2C=C[NH+](Cc3ccccc3[N+](=O)[O-])C=C2)C=CC1=O
InChIInChI=1S/C21H18N2O4/c1-27-21-14-17(8-9-20(21)24)7-6-16-10-12-22(13-11-16)15-18-4-2-3-5-19(18)23(25)26/h2-14H,15H2,1H3/p+1
InChIKeyBBKVPKIYIADYBF-UHFFFAOYSA-O
XLogP2.54
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
2,6-dimethoxy-4-[[(2-nitrophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 59638937
(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
CID 7445631
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
methyl 2-(2-nitrophenyl)acetate
CID 520464
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one (CID 101040624) is 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one is COC1=CC(=CC=C2C=C[NH+](Cc3ccccc3[N+](=O)[O-])C=C2)C=CC1=O.
What is the InChIKey of 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is BBKVPKIYIADYBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2O4/c1-27-21-14-17(8-9-20(21)24)7-6-16-10-12-22(13-11-16)15-18-4-2-3-5-19(18)23(25)26/h2-14H,15H2,1H3/p+1.
What are the key properties of 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 363.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[1-[(2-nitrophenyl)methyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101040624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).