(4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide

C8H7NO2 — CID 101133418

IUPAC(4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide
SMILESCOC(=O)C1=C[CH+]C(=[N-])C=C1
InChIInChI=1S/C8H7NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyWVSUZWOJDQUPBD-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.87
Rot. Bonds1

About (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide

(4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide (PubChem CID 101133418) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide
PubChem CID101133418
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name(4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide
SMILESCOC(=O)C1=C[CH+]C(=[N-])C=C1
InChIInChI=1S/C8H7NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyWVSUZWOJDQUPBD-UHFFFAOYSA-N
XLogP0.87
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-oxoindole-6-carboxylate
CID 53400341
methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
Methyl 2-oxoindole-5-carboxylate
CID 46739851
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 54066856
Methyl 3-diazocyclohexa-1,5-diene-1-carboxylate
CID 54147688
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Methyl 2-oxobenzimidazole-5-carboxylate
CID 68557267
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
Ethyl 4-chloroiminocyclohexa-1,5-diene-1-carboxylate
CID 70561699
Methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
CID 87356054

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide?
The IUPAC name of (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide (CID 101133418) is (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide.
What is the SMILES notation for (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide?
The canonical SMILES for (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide is COC(=O)C1=C[CH+]C(=[N-])C=C1.
What is the InChIKey of (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide?
The InChIKey is WVSUZWOJDQUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide?
(4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide has a molecular weight of 149.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide is sourced from PubChem (CID 101133418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).